1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole

C31H36ClN3O2 — CID 59699119

IUPAC1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(OCCN3CCCC3)cc2)nc2ccc(OCCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C31H36ClN3O2/c1-2-3-19-35-30-23-28(36-21-16-24-6-10-26(32)11-7-24)14-15-29(30)33-31(35)25-8-12-27(13-9-25)37-22-20-34-17-4-5-18-34/h6-15,23H,2-5,16-22H2,1H3
InChIKeySSZRIIFXXBTMHT-UHFFFAOYSA-N
MW518.10 g/mol
LogP7.25
Rot. Bonds12

About 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole

1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole (PubChem CID 59699119) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole.

Molecular Properties

Compound Name1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
PubChem CID59699119
Molecular FormulaC31H36ClN3O2
Molecular Weight518.10 g/mol
Exact Mass517.25
IUPAC Name1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
SMILESCCCCn1c(-c2ccc(OCCN3CCCC3)cc2)nc2ccc(OCCc3ccc(Cl)cc3)cc21
InChIInChI=1S/C31H36ClN3O2/c1-2-3-19-35-30-23-28(36-21-16-24-6-10-26(32)11-7-24)14-15-29(30)33-31(35)25-8-12-27(13-9-25)37-22-20-34-17-4-5-18-34/h6-15,23H,2-5,16-22H2,1H3
InChIKeySSZRIIFXXBTMHT-UHFFFAOYSA-N
XLogP7.25
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
CID 59699143
3-[2-[1-butyl-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(4-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 59699389
3-[2-[1-butyl-6-(2-pyrrolidin-1-ylethoxy)benzimidazol-2-yl]-5-[2-(3-chlorophenyl)ethoxy]phenoxy]-N,N-diethylpropan-1-amine
CID 91179241
1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699057
1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698951
2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699006
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205
1-butyl-2-[3-(4-phenylphenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699427
4-[4-[3-[1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazol-2-yl]phenoxy]phenyl]benzonitrile
CID 66977278
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
3-[3-butyl-2-(4-phenylmethoxyphenyl)benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 59699031

Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole?
The IUPAC name of 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole (CID 59699119) is 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole.
What is the SMILES notation for 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole?
The canonical SMILES for 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole is CCCCn1c(-c2ccc(OCCN3CCCC3)cc2)nc2ccc(OCCc3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole?
The InChIKey is SSZRIIFXXBTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-2-3-19-35-30-23-28(36-21-16-24-6-10-26(32)11-7-24)14-15-29(30)33-31(35)25-8-12-27(13-9-25)37-22-20-34-17-4-5-18-34/h6-15,23H,2-5,16-22H2,1H3.
What are the key properties of 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole?
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole has a molecular weight of 518.10 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole is sourced from PubChem (CID 59699119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).