4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide

C21H27N3O3 — CID 94499009

IUPAC4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(C(C)=O)cn2C)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15(25)17-12-19(23(2)14-17)21(26)22-13-20(24-10-4-5-11-24)16-6-8-18(27-3)9-7-16/h6-9,12,14,20H,4-5,10-11,13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyJCGBDAJZLSQFCR-HXUWFJFHSA-N
MW369.47 g/mol
LogP2.80
Rot. Bonds7

About 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide

4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 94499009) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide
PubChem CID94499009
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc([C@@H](CNC(=O)c2cc(C(C)=O)cn2C)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O3/c1-15(25)17-12-19(23(2)14-17)21(26)22-13-20(24-10-4-5-11-24)16-6-8-18(27-3)9-7-16/h6-9,12,14,20H,4-5,10-11,13H2,1-3H3,(H,22,26)/t20-/m1/s1
InChIKeyJCGBDAJZLSQFCR-HXUWFJFHSA-N
XLogP2.80
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1H-pyrrole-2-carboxamide
CID 24544227
methyl 4-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]benzoate
CID 51161556
3,4,5-trimethoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17014577
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
N-[(2R)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-4-methoxybenzamide
CID 40782506
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4841220
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679
2,4-dimethoxy-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 9119908
3-fluoro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 24544219
3-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 17427502
3-fluoro-N-[(2R)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 2521454

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide (CID 94499009) is 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide is COc1ccc([C@@H](CNC(=O)c2cc(C(C)=O)cn2C)N2CCCC2)cc1.
What is the InChIKey of 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JCGBDAJZLSQFCR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15(25)17-12-19(23(2)14-17)21(26)22-13-20(24-10-4-5-11-24)16-6-8-18(27-3)9-7-16/h6-9,12,14,20H,4-5,10-11,13H2,1-3H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide?
4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 94499009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).