Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylcarbamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Phenylcarbamic acid esters
Alternative Parents	Phenoxy compounds Phenol ethers Alkyl aryl ethers Carbamate esters Trialkylamines Organic carbonic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylcarbamic acid ester - Phenoxy compound - Phenol ether - Alkyl aryl ether - Carbamic acid ester - Carbonic acid derivative - Tertiary amine - Tertiary aliphatic amine - Ether - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

EBP Tchem 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Associated Targets(non-human)

ERG2 C-8 sterol isomerase (237 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sigmar1 Sigma opioid receptor (160 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	364.500 g/mol
XLogP3	5.600
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	14
Exact Mass	364.273 Da
Monoisotopic Mass	364.273 Da
Topological Polar Surface Area	50.800 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	361.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Solution Calculators

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Reviews

Canonical Smiles	CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC
IUPAC Name	1-(diethylamino)propan-2-yl N-(2-heptoxyphenyl)carbamate
InChIKey	PYSAVFUPLJMDHW-UHFFFAOYSA-N
INCHI	1S/C21H36N2O3/c1-5-8-9-10-13-16-25-20-15-12-11-14-19(20)22-21(24)26-18(4)17-23(6-2)7-3/h11-12,14-15,18H,5-10,13,16-17H2,1-4H3,(H,22,24)
Isomeric SMILES	CCCCCCCOC1=CC=CC=C1NC(=O)OC(C)CN(CC)CC
Molecular Weight	364.5
Reaxy-Rn	2765454
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2765454&ln=

Carbizocaine , CAS No.76629-87-3

Specifications