2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole

C29H38ClN3O2 — CID 20669101

IUPAC2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCC4CCCCC4)cccc3n2CCCC2CCNCC2)cc1
InChIInChI=1S/C29H38ClN3O2/c30-24-11-13-25(14-12-24)34-21-28-32-29-26(33(28)19-5-8-22-15-17-31-18-16-22)9-4-10-27(29)35-20-23-6-2-1-3-7-23/h4,9-14,22-23,31H,1-3,5-8,15-21H2
InChIKeyCXLZIVDKACPTQV-UHFFFAOYSA-N
MW496.10 g/mol
LogP7.01
Rot. Bonds10

About 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole

2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole (PubChem CID 20669101) has the molecular formula C29H38ClN3O2 and a molecular weight of 496.10 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
PubChem CID20669101
Molecular FormulaC29H38ClN3O2
Molecular Weight496.10 g/mol
Exact Mass495.27
IUPAC Name2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole
SMILESClc1ccc(OCc2nc3c(OCC4CCCCC4)cccc3n2CCCC2CCNCC2)cc1
InChIInChI=1S/C29H38ClN3O2/c30-24-11-13-25(14-12-24)34-21-28-32-29-26(33(28)19-5-8-22-15-17-31-18-16-22)9-4-10-27(29)35-20-23-6-2-1-3-7-23/h4,9-14,22-23,31H,1-3,5-8,15-21H2
InChIKeyCXLZIVDKACPTQV-UHFFFAOYSA-N
XLogP7.01
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenoxy)methyl]-4-cyclopentyloxy-1-(3-piperidin-4-ylpropyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 21188722
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-4-ylpropyl)-4-[3-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propoxy]benzimidazole
CID 20669079
2-[(4-chlorophenoxy)methyl]-4-[3-(1-methylpiperidin-4-yl)propoxy]-1-[3-(1-methylpiperidin-4-yl)propyl]benzimidazole
CID 20669085
tert-butyl 3-[3-[2-[(4-chlorophenoxy)methyl]-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188665
2-[(4-chlorophenoxy)methyl]-4-(2-piperidin-1-ium-3-ylethoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10795081
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 21188541
tert-butyl (3S)-3-[3-[2-[(4-chlorophenoxy)methyl]-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propoxy]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 70162310
2-[(4-chlorophenoxy)methyl]-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 10601376
2-[(4-chlorophenoxy)methyl]-4-(3-piperidin-1-ium-4-ylpropoxy)-1-(3-piperidin-1-ium-3-ylpropyl)benzimidazole;bis(2,2,2-trifluoroacetate)
CID 10842777
2-[(4-chlorophenoxy)methyl]-4,5-dimethyl-1-(3-piperidin-3-ylpropyl)benzimidazole
CID 21188696
4-[4-[3-[2-[(4-chlorophenoxy)methyl]-4-phenylmethoxybenzimidazol-1-yl]propyl]piperidin-1-yl]butanoic acid
CID 21188810
2-[(4-chlorophenoxy)methyl]-1-(2-cyclohexylethyl)benzimidazole
CID 3631447

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole (CID 20669101) is 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole is Clc1ccc(OCc2nc3c(OCC4CCCCC4)cccc3n2CCCC2CCNCC2)cc1.
What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole?
The InChIKey is CXLZIVDKACPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN3O2/c30-24-11-13-25(14-12-24)34-21-28-32-29-26(33(28)19-5-8-22-15-17-31-18-16-22)9-4-10-27(29)35-20-23-6-2-1-3-7-23/h4,9-14,22-23,31H,1-3,5-8,15-21H2.
What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole?
2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole has a molecular weight of 496.10 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenoxy)methyl]-4-(cyclohexylmethoxy)-1-(3-piperidin-4-ylpropyl)benzimidazole is sourced from PubChem (CID 20669101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).