[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone

C31H35N3O2 — CID 118127773

IUPAC[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
SMILESCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(OC)c2)nc2cc(C)c(C)cc21
InChIInChI=1S/C31H35N3O2/c1-7-33-28-18-22(4)21(3)17-27(28)32-30(33)31(5)14-9-15-34(31)29(35)26-16-20(2)12-13-25(26)23-10-8-11-24(19-23)36-6/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1
InChIKeyLSMYNAIPGSYMGF-HKBQPEDESA-N
MW481.64 g/mol
LogP6.81
Rot. Bonds5

About [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone

[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (PubChem CID 118127773) has the molecular formula C31H35N3O2 and a molecular weight of 481.64 g/mol. Its IUPAC name is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
PubChem CID118127773
Molecular FormulaC31H35N3O2
Molecular Weight481.64 g/mol
Exact Mass481.27
IUPAC Name[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone
SMILESCCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(OC)c2)nc2cc(C)c(C)cc21
InChIInChI=1S/C31H35N3O2/c1-7-33-28-18-22(4)21(3)17-27(28)32-30(33)31(5)14-9-15-34(31)29(35)26-16-20(2)12-13-25(26)23-10-8-11-24(19-23)36-6/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1
InChIKeyLSMYNAIPGSYMGF-HKBQPEDESA-N
XLogP6.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 3474778
Mchb-1
CID 44561533
N,N-diisopentyl-2-(4-methoxybenzoyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 44432966
Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
N,N-diisopentyl-2-(4-methoxyphenyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 11398483
Methyl 4-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956499
Methyl 2-[[3-[[1-(2-dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoate
CID 15956502
2-(4-cyclobutoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 22181270
1-(Cyclopropylmethyl)-2-(4-ethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-1H-benzimidazole
CID 22181275

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The IUPAC name of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone (CID 118127773) is [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone.
What is the SMILES notation for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The canonical SMILES for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is CCn1c([C@]2(C)CCCN2C(=O)c2cc(C)ccc2-c2cccc(OC)c2)nc2cc(C)c(C)cc21.
What is the InChIKey of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
The InChIKey is LSMYNAIPGSYMGF-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35N3O2/c1-7-33-28-18-22(4)21(3)17-27(28)32-30(33)31(5)14-9-15-34(31)29(35)26-16-20(2)12-13-25(26)23-10-8-11-24(19-23)36-6/h8,10-13,16-19H,7,9,14-15H2,1-6H3/t31-/m0/s1.
What are the key properties of [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone?
[(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone has a molecular weight of 481.64 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1-ethyl-5,6-dimethylbenzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[2-(3-methoxyphenyl)-5-methylphenyl]methanone is sourced from PubChem (CID 118127773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).