1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

C29H32Cl2N4O2 — CID 59698951

IUPAC1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C29H32Cl2N4O2/c1-2-3-11-35-28-20-24(36-15-14-34-12-9-32-10-13-34)7-8-27(28)33-29(35)21-5-4-6-25(16-21)37-26-18-22(30)17-23(31)19-26/h4-8,16-20,32H,2-3,9-15H2,1H3
InChIKeyOFCSHBQGHJSQFS-UHFFFAOYSA-N
MW539.51 g/mol
LogP6.89
Rot. Bonds10

About 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole

1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (PubChem CID 59698951) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
PubChem CID59698951
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCn1c(-c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)nc2ccc(OCCN3CCNCC3)cc21
InChIInChI=1S/C29H32Cl2N4O2/c1-2-3-11-35-28-20-24(36-15-14-34-12-9-32-10-13-34)7-8-27(28)33-29(35)21-5-4-6-25(16-21)37-26-18-22(30)17-23(31)19-26/h4-8,16-20,32H,2-3,9-15H2,1H3
InChIKeyOFCSHBQGHJSQFS-UHFFFAOYSA-N
XLogP6.89
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59699006
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
1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]-6-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699057
4-[2-[3-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazol-5-yl]oxyethyl]morpholine
CID 59699191
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
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-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
CID 59699143
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The IUPAC name of 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole (CID 59698951) is 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The canonical SMILES for 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is CCCCn1c(-c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)nc2ccc(OCCN3CCNCC3)cc21.
What is the InChIKey of 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
The InChIKey is OFCSHBQGHJSQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-2-3-11-35-28-20-24(36-15-14-34-12-9-32-10-13-34)7-8-27(28)33-29(35)21-5-4-6-25(16-21)37-26-18-22(30)17-23(31)19-26/h4-8,16-20,32H,2-3,9-15H2,1H3.
What are the key properties of 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole?
1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole has a molecular weight of 539.51 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[3-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59698951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).