2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole

C27H31N4+ — CID 7022162

IUPAC2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2CCCC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4/c1-3-11-23(12-4-1)27-28-25-15-7-8-16-26(25)31(27)18-10-9-17-29-19-21-30(22-20-29)24-13-5-2-6-14-24/h1-8,11-16H,9-10,17-22H2/p+1
InChIKeyKLOMSWJYCPUUCJ-UHFFFAOYSA-O
MW411.57 g/mol
LogP3.89
Rot. Bonds7

About 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole

2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole (PubChem CID 7022162) has the molecular formula C27H31N4+ and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole
PubChem CID7022162
Molecular FormulaC27H31N4+
Molecular Weight411.57 g/mol
Exact Mass411.25
IUPAC Name2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole
SMILESc1ccc(-c2nc3ccccc3n2CCCC[NH+]2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N4/c1-3-11-23(12-4-1)27-28-25-15-7-8-16-26(25)31(27)18-10-9-17-29-19-21-30(22-20-29)24-13-5-2-6-14-24/h1-8,11-16H,9-10,17-22H2/p+1
InChIKeyKLOMSWJYCPUUCJ-UHFFFAOYSA-O
XLogP3.89
TPSA25.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]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

4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
N,N-diethyl-3-[2-(3-pyrrolidin-1-ylphenyl)benzimidazol-1-yl]propan-1-amine
CID 175453548
ethyl 4-(2-phenylbenzimidazol-1-yl)butanoate
CID 155778333
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
1-(4-chlorobutyl)-2-(4-chlorophenyl)benzimidazole
CID 68599548
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
1-ethyl-2-[[4-(4-methylphenyl)piperazin-1-ium-1-yl]methyl]benzimidazole
CID 7005253
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
2-(4-tert-butylphenyl)-1-pentylbenzimidazole
CID 84571437

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole?
The IUPAC name of 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole (CID 7022162) is 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole is c1ccc(-c2nc3ccccc3n2CCCC[NH+]2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole?
The InChIKey is KLOMSWJYCPUUCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30N4/c1-3-11-23(12-4-1)27-28-25-15-7-8-16-26(25)31(27)18-10-9-17-29-19-21-30(22-20-29)24-13-5-2-6-14-24/h1-8,11-16H,9-10,17-22H2/p+1.
What are the key properties of 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole?
2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole has a molecular weight of 411.57 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-(4-phenylpiperazin-1-ium-1-yl)butyl]benzimidazole is sourced from PubChem (CID 7022162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).