N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide

C22H31N3O — CID 42218388

IUPACN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCCCC2)cc1
InChIInChI=1S/C22H31N3O/c1-3-18-10-12-19(13-11-18)22(26)23-17-21(20-9-8-14-24(20)2)25-15-6-4-5-7-16-25/h8-14,21H,3-7,15-17H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyOZPAMZMBQNQWEL-NRFANRHFSA-N
MW353.51 g/mol
LogP3.93
Rot. Bonds6

About N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide

N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide (PubChem CID 42218388) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
PubChem CID42218388
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCCCC2)cc1
InChIInChI=1S/C22H31N3O/c1-3-18-10-12-19(13-11-18)22(26)23-17-21(20-9-8-14-24(20)2)25-15-6-4-5-7-16-25/h8-14,21H,3-7,15-17H2,1-2H3,(H,23,26)/t21-/m0/s1
InChIKeyOZPAMZMBQNQWEL-NRFANRHFSA-N
XLogP3.93
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
2-chloro-4-fluoro-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217552
4-cyano-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 29341374
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217682
2-ethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 42217546
4-(acetamidomethyl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 31331095
N-[(2R)-2-(4-ethylphenyl)-2-pyrrolidin-1-ylethyl]-3-methylbenzamide
CID 35579010
N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 29343975
N'-cyclohexyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344076
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide?
The IUPAC name of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide (CID 42218388) is N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide?
The canonical SMILES for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC[C@@H](c2cccn2C)N2CCCCCC2)cc1.
What is the InChIKey of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide?
The InChIKey is OZPAMZMBQNQWEL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H31N3O/c1-3-18-10-12-19(13-11-18)22(26)23-17-21(20-9-8-14-24(20)2)25-15-6-4-5-7-16-25/h8-14,21H,3-7,15-17H2,1-2H3,(H,23,26)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide?
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide has a molecular weight of 353.51 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide is sourced from PubChem (CID 42218388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).