1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole

C30H34ClN3O2 — CID 59699143

IUPAC1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
SMILESCCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2)nc2ccc(OC3CCNCC3)cc21
InChIInChI=1S/C30H34ClN3O2/c1-2-3-19-34-29-21-27(36-26-14-17-32-18-15-26)12-13-28(29)33-30(34)23-6-10-25(11-7-23)35-20-16-22-4-8-24(31)9-5-22/h4-13,21,26,32H,2-3,14-20H2,1H3
InChIKeyJJZHXYDUAVCTLH-UHFFFAOYSA-N
MW504.07 g/mol
LogP6.91
Rot. Bonds10

About 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole

1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole (PubChem CID 59699143) has the molecular formula C30H34ClN3O2 and a molecular weight of 504.07 g/mol. Its IUPAC name is 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole.

Molecular Properties

Compound Name1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
PubChem CID59699143
Molecular FormulaC30H34ClN3O2
Molecular Weight504.07 g/mol
Exact Mass503.23
IUPAC Name1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
SMILESCCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2)nc2ccc(OC3CCNCC3)cc21
InChIInChI=1S/C30H34ClN3O2/c1-2-3-19-34-29-21-27(36-26-14-17-32-18-15-26)12-13-28(29)33-30(34)23-6-10-25(11-7-23)35-20-16-22-4-8-24(31)9-5-22/h4-13,21,26,32H,2-3,14-20H2,1H3
InChIKeyJJZHXYDUAVCTLH-UHFFFAOYSA-N
XLogP6.91
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.07
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698951
6-butoxy-1-butyl-2-[2-[4-[4-(4-methylphenyl)butoxy]phenyl]ethyl]benzimidazole
CID 67095641
3-[2-[1-butyl-6-(4-tert-butylphenoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699216
2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699006
2-(4-chlorophenyl)-1-(4-phenoxybutyl)benzimidazole
CID 18879129
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031
1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699427
(Z)-N'-[2-[3-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]benzimidazol-5-yl]oxyethyl]-N'-ethenylethene-1,2-diamine
CID 67108176
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
CID 66977278
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699007

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole?
The IUPAC name of 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole (CID 59699143) is 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole.
What is the SMILES notation for 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole?
The canonical SMILES for 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole is CCCCn1c(-c2ccc(OCCc3ccc(Cl)cc3)cc2)nc2ccc(OC3CCNCC3)cc21.
What is the InChIKey of 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole?
The InChIKey is JJZHXYDUAVCTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O2/c1-2-3-19-34-29-21-27(36-26-14-17-32-18-15-26)12-13-28(29)33-30(34)23-6-10-25(11-7-23)35-20-16-22-4-8-24(31)9-5-22/h4-13,21,26,32H,2-3,14-20H2,1H3.
What are the key properties of 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole?
1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole has a molecular weight of 504.07 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole is sourced from PubChem (CID 59699143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).