2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol

C30H31Cl2N3O — CID 126616556

IUPAC2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C30H31Cl2N3O/c31-24-8-3-20(4-9-24)29(21-5-10-25(32)11-6-21)23-7-12-27-28(19-23)35(30(33-27)22-1-2-22)26-13-15-34(16-14-26)17-18-36/h3-12,19,22,26,29,36H,1-2,13-18H2
InChIKeyNMTASCQOLBLQQW-UHFFFAOYSA-N
MW520.50 g/mol
LogP7.03
Rot. Bonds7

About 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol

2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol (PubChem CID 126616556) has the molecular formula C30H31Cl2N3O and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
PubChem CID126616556
Molecular FormulaC30H31Cl2N3O
Molecular Weight520.50 g/mol
Exact Mass519.18
IUPAC Name2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
SMILESOCCN1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C30H31Cl2N3O/c31-24-8-3-20(4-9-24)29(21-5-10-25(32)11-6-21)23-7-12-27-28(19-23)35(30(33-27)22-1-2-22)26-13-15-34(16-14-26)17-18-36/h3-12,19,22,26,29,36H,1-2,13-18H2
InChIKeyNMTASCQOLBLQQW-UHFFFAOYSA-N
XLogP7.03
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1-((4-chlorophenyl)methyl)-1H-1,3-benzodiazol-2-yl)methanol
CID 743896
2-(4-chlorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1H-benzimidazole
CID 25058425
2-(4-Chloro-2-fluorophenyl)-1-{3-[4-(3-acetylaminophenyl)piperidin-1-yl]propyl}-1h-benzimidazole
CID 25114286
1-(4-chlorobenzyl)-2-(4-chlorophenyl)-1H-benzimidazole
CID 5194054
(1-{4-[2-(4-Chlorophenyl)-1H-benzimidazol-1-yl]piperidin-1-yl}cyclooctyl)methanol
CID 53319615
(1-{4-[2-(3-Chloro-4-fluorophenyl)-1H-benzimidazol-1-yl]piperidin-1-yl}cyclooctyl)methanol
CID 53324890
2-[3-[1-[(4-Fluorophenyl)methyl]benzimidazol-2-yl]piperidin-1-yl]ethanol
CID 57398830
2-benzyl-1-(4-chlorobenzyl)-1H-benzimidazole
CID 755507
[5-(2-Chlorophenyl)-2-(methoxymethyl)-3-methylbenzimidazol-4-yl]methanamine
CID 11565911
N-(3-(1-(3-(1-(4-chlorobenzyl)-1H-benzo[d]imidazol-2-ylamino)propyl)piperidin-4-yl)phenyl)acetamide
CID 11591644
2-[7-(Aminomethyl)-6-(2-chlorophenyl)benzimidazol-1-yl]ethanol
CID 11673852
2-((4-(4-Chloro-2-fluorophenyl)piperidin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole
CID 23725156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol (CID 126616556) is 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol is OCCN1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1.
What is the InChIKey of 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol?
The InChIKey is NMTASCQOLBLQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N3O/c31-24-8-3-20(4-9-24)29(21-5-10-25(32)11-6-21)23-7-12-27-28(19-23)35(30(33-27)22-1-2-22)26-13-15-34(16-14-26)17-18-36/h3-12,19,22,26,29,36H,1-2,13-18H2.
What are the key properties of 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol?
2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol has a molecular weight of 520.50 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 126616556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).