2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide

C22H27N3O3 — CID 109088111

IUPAC2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-28-20-9-5-4-8-17(20)10-13-24-21(26)18-11-12-23-19(16-18)22(27)25-14-6-2-3-7-15-25/h4-5,8-9,11-12,16H,2-3,6-7,10,13-15H2,1H3,(H,24,26)
InChIKeyHIHPATZDLSRSLE-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.08
Rot. Bonds6

About 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide

2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide (PubChem CID 109088111) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
PubChem CID109088111
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
SMILESCOc1ccccc1CCNC(=O)c1ccnc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H27N3O3/c1-28-20-9-5-4-8-17(20)10-13-24-21(26)18-11-12-23-19(16-18)22(27)25-14-6-2-3-7-15-25/h4-5,8-9,11-12,16H,2-3,6-7,10,13-15H2,1H3,(H,24,26)
InChIKeyHIHPATZDLSRSLE-UHFFFAOYSA-N
XLogP3.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]benzamide
CID 109055466
2-(4-acetylpiperazine-1-carbonyl)-N-[(2-methoxyphenyl)methyl]pyridine-4-carboxamide
CID 109084938
N-(3-methoxypropyl)-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081193
2-N,2-N-diethyl-4-N-[2-(2-methoxyphenyl)ethyl]pyridine-2,4-dicarboxamide
CID 109088102
4-N-benzyl-2-N-[2-(2-methoxyphenyl)ethyl]pyridine-2,4-dicarboxamide
CID 109085295
N-[(2-methylphenyl)methyl]-2-(piperidine-1-carbonyl)pyridine-4-carboxamide
CID 109081205
2-(azepane-1-carbonyl)-N-(3-phenylpropyl)pyridine-4-carboxamide
CID 109089026
2-amino-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 106262018
azepan-1-yl-[4-[(2-methoxyphenyl)methylamino]-2-pyridinyl]methanone
CID 109212072
4-N-[2-(2-methoxyphenyl)ethyl]-2-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083280
N-(3-phenylpropyl)-2-(pyrrolidine-1-carbonyl)pyridine-4-carboxamide
CID 109080564
2-(cycloheptylamino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 109172729

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide (CID 109088111) is 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide is COc1ccccc1CCNC(=O)c1ccnc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide?
The InChIKey is HIHPATZDLSRSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-28-20-9-5-4-8-17(20)10-13-24-21(26)18-11-12-23-19(16-18)22(27)25-14-6-2-3-7-15-25/h4-5,8-9,11-12,16H,2-3,6-7,10,13-15H2,1H3,(H,24,26).
What are the key properties of 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide?
2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 109088111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).