[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

C29H31N3O2 — CID 118127521

IUPAC[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1
InChIInChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)
InChIKeyLFNXJZHRCAOQKF-UHFFFAOYSA-N
MW453.59 g/mol
LogP6.32
Rot. Bonds4

About [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone

[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127521) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
PubChem CID118127521
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone
SMILESCOc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1
InChIInChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31)
InChIKeyLFNXJZHRCAOQKF-UHFFFAOYSA-N
XLogP6.32
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methoxy-2-phenylphenyl)methanone
CID 118127044
[(2S)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methylphenyl)phenyl]methanone
CID 72694685
[2-(4-methoxyphenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127033
[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-fluoro-3-methoxy-6-(4-methoxyphenyl)phenyl]methanone
CID 118128179
[(2S)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-fluorophenyl)-5-methylphenyl]methanone
CID 72695394
[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 118127754
[2-(3-fluorophenyl)-5-methylphenyl]-[(2S)-2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 72695202
[(2S)-2-[1-(2-methoxyethyl)-5,6-dimethylbenzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[5-methyl-2-(4-methylphenyl)phenyl]methanone
CID 118127579
[2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 118127299
[2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 118127256
[2-(2-fluorophenyl)-5-methylphenyl]-[2-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrrolidin-1-yl]methanone
CID 118127585
[(2S)-2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-methylpyrrolidin-1-yl]-[2-(2-fluorophenyl)-5-methylphenyl]methanone
CID 72695098

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone (CID 118127521) is [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is COc1ccc(-c2ccc(C)cc2C(=O)N2CCCC2(C)c2nc3c(C)c(C)ccc3[nH]2)cc1.
What is the InChIKey of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is LFNXJZHRCAOQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-7-13-23(21-9-11-22(34-5)12-10-21)24(17-18)27(33)32-16-6-15-29(32,4)28-30-25-14-8-19(2)20(3)26(25)31-28/h7-14,17H,6,15-16H2,1-5H3,(H,30,31).
What are the key properties of [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone?
[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 453.59 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(4-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).