N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

C23H28N4O3 — CID 7451504

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C23H28N4O3/c1-3-26-12-4-5-18(26)14-24-22(28)17-8-11-21-20(13-17)25-23(29)27(21)15-16-6-9-19(30-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyFEGCIHWFMHLMOZ-SFHVURJKSA-N
MW408.50 g/mol
LogP2.60
Rot. Bonds7

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (PubChem CID 7451504) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
PubChem CID7451504
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(OC)cc1
InChIInChI=1S/C23H28N4O3/c1-3-26-12-4-5-18(26)14-24-22(28)17-8-11-21-20(13-17)25-23(29)27(21)15-16-6-9-19(30-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1
InChIKeyFEGCIHWFMHLMOZ-SFHVURJKSA-N
XLogP2.60
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 92699787
1-[(4-methoxyphenyl)methyl]-N-[(1S,2R)-2-methylcyclohexyl]-2-oxo-3H-benzimidazole-5-carboxamide
CID 7451501
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 97496283
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-[(1-ethylpyrrolidin-2-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 43403017
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)sulfinyl-3-nitrobenzamide
CID 129065076
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-pyrrolo[3,2-c]quinoline-8-carboxamide
CID 11590164
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 46357255
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(2-methoxyethyl)indole-6-carboxamide
CID 97266069
N-butyl-3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-quinazoline-7-carboxamide
CID 15988112
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)benzamide
CID 126428928

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide (CID 7451504) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(OC)cc1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
The InChIKey is FEGCIHWFMHLMOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-3-26-12-4-5-18(26)14-24-22(28)17-8-11-21-20(13-17)25-23(29)27(21)15-16-6-9-19(30-2)10-7-16/h6-11,13,18H,3-5,12,14-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 7451504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).