(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol

C21H23ClN2O — CID 161319156

IUPAC(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol
SMILESCn1c([C@H](CCC2CC2)[C@@H](O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H23ClN2O/c1-24-19-8-3-2-7-18(19)23-21(24)17(12-11-14-9-10-14)20(25)15-5-4-6-16(22)13-15/h2-8,13-14,17,20,25H,9-12H2,1H3/t17-,20+/m1/s1
InChIKeyYNQNZNFHLVVLCS-XLIONFOSSA-N
MW354.88 g/mol
LogP5.23
Rot. Bonds6

About (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol

(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol (PubChem CID 161319156) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol
PubChem CID161319156
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol
SMILESCn1c([C@H](CCC2CC2)[C@@H](O)c2cccc(Cl)c2)nc2ccccc21
InChIInChI=1S/C21H23ClN2O/c1-24-19-8-3-2-7-18(19)23-21(24)17(12-11-14-9-10-14)20(25)15-5-4-6-16(22)13-15/h2-8,13-14,17,20,25H,9-12H2,1H3/t17-,20+/m1/s1
InChIKeyYNQNZNFHLVVLCS-XLIONFOSSA-N
XLogP5.23
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-2-(cyclopropylmethylamino)-2-(1-methylbenzimidazol-2-yl)ethanol
CID 123964638
(6-chloro-1-methylbenzimidazol-2-yl)-cyclopropylmethanamine
CID 115472454
(1R,2R)-1-(4-methoxyphenyl)-2-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 927352
4-cyclopentyl-1-(1-methylbenzimidazol-2-yl)butan-2-ol
CID 115818515
1-(1-methylbenzimidazol-2-yl)butan-1-ol
CID 17027803
(1R)-1-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 40639273
(1-methylbenzimidazol-2-yl)-(4-propan-2-ylphenyl)methanol
CID 2891070
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
6-chloro-1-methyl-2-[phenyl(phenylsulfanyl)methyl]benzimidazole
CID 46310351
2-cyclopentyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]acetamide
CID 52535851
(1-methylbenzimidazol-2-yl)-naphthalen-1-ylmethanol
CID 2870493
4-cyclopentyl-1-(1-methylbenzimidazol-2-yl)butan-2-amine
CID 105007641

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol?
The IUPAC name of (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol (CID 161319156) is (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol.
What is the SMILES notation for (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol?
The canonical SMILES for (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol is Cn1c([C@H](CCC2CC2)[C@@H](O)c2cccc(Cl)c2)nc2ccccc21.
What is the InChIKey of (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol?
The InChIKey is YNQNZNFHLVVLCS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-24-19-8-3-2-7-18(19)23-21(24)17(12-11-14-9-10-14)20(25)15-5-4-6-16(22)13-15/h2-8,13-14,17,20,25H,9-12H2,1H3/t17-,20+/m1/s1.
What are the key properties of (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol?
(1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol has a molecular weight of 354.88 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3-chlorophenyl)-4-cyclopropyl-2-(1-methylbenzimidazol-2-yl)butan-1-ol is sourced from PubChem (CID 161319156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).