N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide

C21H27N3O — CID 131940299

IUPACN-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
SMILESCc1cnccc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H27N3O/c1-17-15-22-12-11-19(17)21(25)23-16-20(18-9-5-4-6-10-18)24-13-7-2-3-8-14-24/h4-6,9-12,15,20H,2-3,7-8,13-14,16H2,1H3,(H,23,25)
InChIKeyNOVUISCHOABHNX-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.74
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide

N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide (PubChem CID 131940299) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
PubChem CID131940299
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
SMILESCc1cnccc1C(=O)NCC(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H27N3O/c1-17-15-22-12-11-19(17)21(25)23-16-20(18-9-5-4-6-10-18)24-13-7-2-3-8-14-24/h4-6,9-12,15,20H,2-3,7-8,13-14,16H2,1H3,(H,23,25)
InChIKeyNOVUISCHOABHNX-UHFFFAOYSA-N
XLogP3.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-methylpyridine-4-carboxamide
CID 118794898
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-chloropyridine-4-carboxamide
CID 125168048
3-fluoro-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]pyridine-4-carboxamide
CID 99973037
N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131893516
2-methyl-6-oxo-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrimidine-5-carboxamide
CID 99946846
2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 77093282
N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 118786582
2-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)furan-3-carboxamide
CID 131907416
2-chloro-N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 17011550
N-[2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-2-chlorobenzamide;hydrochloride
CID 52984776
2-fluoro-N-[(2S)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951537
2-fluoro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]benzamide
CID 34951546

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide (CID 131940299) is N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide is Cc1cnccc1C(=O)NCC(c1ccccc1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide?
The InChIKey is NOVUISCHOABHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-15-22-12-11-19(17)21(25)23-16-20(18-9-5-4-6-10-18)24-13-7-2-3-8-14-24/h4-6,9-12,15,20H,2-3,7-8,13-14,16H2,1H3,(H,23,25).
What are the key properties of N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide?
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide has a molecular weight of 337.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide is sourced from PubChem (CID 131940299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).