[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride

C23H29Cl2N3O — CID 160679136

IUPAC[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCc1cc2nc([C@@H](C)N3CCC[C@@H]3CO)n(Cc3ccc(Cl)cc3)c2cc1C.Cl
InChIInChI=1S/C23H28ClN3O.ClH/c1-15-11-21-22(12-16(15)2)27(13-18-6-8-19(24)9-7-18)23(25-21)17(3)26-10-4-5-20(26)14-28;/h6-9,11-12,17,20,28H,4-5,10,13-14H2,1-3H3;1H/t17-,20-;/m1./s1
InChIKeySQHHHYWXJKTSOC-OGPPPPIKSA-N
MW434.41 g/mol
LogP5.29
Rot. Bonds5

About [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride

[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 160679136) has the molecular formula C23H29Cl2N3O and a molecular weight of 434.41 g/mol. Its IUPAC name is [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID160679136
Molecular FormulaC23H29Cl2N3O
Molecular Weight434.41 g/mol
Exact Mass433.17
IUPAC Name[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCc1cc2nc([C@@H](C)N3CCC[C@@H]3CO)n(Cc3ccc(Cl)cc3)c2cc1C.Cl
InChIInChI=1S/C23H28ClN3O.ClH/c1-15-11-21-22(12-16(15)2)27(13-18-6-8-19(24)9-7-18)23(25-21)17(3)26-10-4-5-20(26)14-28;/h6-9,11-12,17,20,28H,4-5,10,13-14H2,1-3H3;1H/t17-,20-;/m1./s1
InChIKeySQHHHYWXJKTSOC-OGPPPPIKSA-N
XLogP5.29
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 59172275
1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]-N-cyclopentylpiperidine-4-carboxamide
CID 50996120
1-[(4-chlorophenyl)methyl]-2-ethenyl-5,6-dimethylbenzimidazole
CID 90769380
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]benzimidazole
CID 70936710
1-[(4-chlorophenyl)methyl]-2-[[1-(2-cyclohexylethyl)piperidin-4-yl]methyl]-5,6-dimethylbenzimidazole
CID 70852846
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]ethanamine
CID 54758434
4-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]aniline
CID 92635754
(1S)-1-[5,6-dichloro-1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-2-methylpropan-1-amine
CID 54758337
1-[(4-chlorophenyl)methyl]-5,6-dimethyl-2-(2-pyrrolidin-3-ylethyl)benzimidazole
CID 70852725
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742
[(2R)-1-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 110921376
[(2S)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolidin-2-yl]methanol
CID 129448824

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride (CID 160679136) is [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride is Cc1cc2nc([C@@H](C)N3CCC[C@@H]3CO)n(Cc3ccc(Cl)cc3)c2cc1C.Cl.
What is the InChIKey of [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is SQHHHYWXJKTSOC-OGPPPPIKSA-N. The full InChI is InChI=1S/C23H28ClN3O.ClH/c1-15-11-21-22(12-16(15)2)27(13-18-6-8-19(24)9-7-18)23(25-21)17(3)26-10-4-5-20(26)14-28;/h6-9,11-12,17,20,28H,4-5,10,13-14H2,1-3H3;1H/t17-,20-;/m1./s1.
What are the key properties of [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride?
[(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 434.41 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1R)-1-[1-[(4-chlorophenyl)methyl]-5,6-dimethylbenzimidazol-2-yl]ethyl]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 160679136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).