2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole

C33H42N4O3 — CID 59699006

IUPAC2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCOc1ccc(Oc2cccc(-c3nc4ccc(OCCN5CCNCC5)cc4n3CCCC)c2)cc1
InChIInChI=1S/C33H42N4O3/c1-3-5-18-37-32-25-29(39-23-21-36-19-16-34-17-20-36)14-15-31(32)35-33(37)26-8-7-9-30(24-26)40-28-12-10-27(11-13-28)38-22-6-4-2/h7-15,24-25,34H,3-6,16-23H2,1-2H3
InChIKeyQBCMUKMVTJYAHQ-UHFFFAOYSA-N
MW542.72 g/mol
LogP6.76
Rot. Bonds14

About 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole

2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole (PubChem CID 59699006) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound Name2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
PubChem CID59699006
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole
SMILESCCCCOc1ccc(Oc2cccc(-c3nc4ccc(OCCN5CCNCC5)cc4n3CCCC)c2)cc1
InChIInChI=1S/C33H42N4O3/c1-3-5-18-37-32-25-29(39-23-21-36-19-16-34-17-20-36)14-15-31(32)35-33(37)26-8-7-9-30(24-26)40-28-12-10-27(11-13-28)38-22-6-4-2/h7-15,24-25,34H,3-6,16-23H2,1-2H3
InChIKeyQBCMUKMVTJYAHQ-UHFFFAOYSA-N
XLogP6.76
TPSA60.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3,5-dichlorophenoxy)phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698951
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
4,6-bis[2-(azepan-1-yl)ethoxy]-1-butyl-2-[3-(4-tert-butylphenoxy)phenyl]benzimidazole
CID 59698902
1-butyl-6-[2-(4-chlorophenyl)ethoxy]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzimidazole
CID 59699119
3-[3-butyl-2-[4-(3-fluorophenoxy)phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
CID 141074176
1-butyl-2-[4-(3-chlorophenoxy)phenyl]-4,6-bis(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 59699205
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
1-butyl-2-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-6-piperidin-4-yloxybenzimidazole
CID 59699143
2-[2,4-bis[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-1-butyl-6-(4-tert-butylphenoxy)benzimidazole
CID 59699131

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole?
The IUPAC name of 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole (CID 59699006) is 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole?
The canonical SMILES for 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole is CCCCOc1ccc(Oc2cccc(-c3nc4ccc(OCCN5CCNCC5)cc4n3CCCC)c2)cc1.
What is the InChIKey of 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole?
The InChIKey is QBCMUKMVTJYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c1-3-5-18-37-32-25-29(39-23-21-36-19-16-34-17-20-36)14-15-31(32)35-33(37)26-8-7-9-30(24-26)40-28-12-10-27(11-13-28)38-22-6-4-2/h7-15,24-25,34H,3-6,16-23H2,1-2H3.
What are the key properties of 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole?
2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole has a molecular weight of 542.72 g/mol, XLogP of 6.76, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-butoxyphenoxy)phenyl]-1-butyl-6-(2-piperazin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 59699006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).