2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

C18H24ClN3O — CID 78828219

IUPAC2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
SMILESCc1cc(N(CCC#N)C(=O)CN2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H24ClN3O/c1-15-13-16(7-8-17(15)19)22(12-6-9-20)18(23)14-21-10-4-2-3-5-11-21/h7-8,13H,2-6,10-12,14H2,1H3
InChIKeyNXSGDQYQQAKXPP-UHFFFAOYSA-N
MW333.86 g/mol
LogP3.77
Rot. Bonds5

About 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide

2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide (PubChem CID 78828219) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
PubChem CID78828219
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
SMILESCc1cc(N(CCC#N)C(=O)CN2CCCCCC2)ccc1Cl
InChIInChI=1S/C18H24ClN3O/c1-15-13-16(7-8-17(15)19)22(12-6-9-20)18(23)14-21-10-4-2-3-5-11-21/h7-8,13H,2-6,10-12,14H2,1H3
InChIKeyNXSGDQYQQAKXPP-UHFFFAOYSA-N
XLogP3.77
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-N-ethylpiperidine-4-carboxamide
CID 86928234
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-[4-(4-methylpentanoyl)piperazin-1-yl]acetamide
CID 87038127
ethyl N-[1-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]piperidin-3-yl]carbamate
CID 78900591
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 39030818
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 24572034
2-[4-(4-tert-butylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide
CID 46583019
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
ethyl 3-[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55578421
N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)-2-(6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 38980109

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide (CID 78828219) is 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide is Cc1cc(N(CCC#N)C(=O)CN2CCCCCC2)ccc1Cl.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
The InChIKey is NXSGDQYQQAKXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-15-13-16(7-8-17(15)19)22(12-6-9-20)18(23)14-21-10-4-2-3-5-11-21/h7-8,13H,2-6,10-12,14H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide?
2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide has a molecular weight of 333.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(4-chloro-3-methylphenyl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 78828219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).