1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole

C30H34ClN3O — CID 21188508

IUPAC1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H34ClN3O/c1-23-7-5-11-28-30(23)32-29(22-35-27-14-12-26(31)13-15-27)34(28)18-6-10-24-16-19-33(20-17-24)21-25-8-3-2-4-9-25/h2-5,7-9,11-15,24H,6,10,16-22H2,1H3
InChIKeyWGXCEQYRKKEQPR-UHFFFAOYSA-N
MW488.08 g/mol
LogP7.27
Rot. Bonds9

About 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole

1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole (PubChem CID 21188508) has the molecular formula C30H34ClN3O and a molecular weight of 488.08 g/mol. Its IUPAC name is 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole.

Molecular Properties

Compound Name1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole
PubChem CID21188508
Molecular FormulaC30H34ClN3O
Molecular Weight488.08 g/mol
Exact Mass487.24
IUPAC Name1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole
SMILESCc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H34ClN3O/c1-23-7-5-11-28-30(23)32-29(22-35-27-14-12-26(31)13-15-27)34(28)18-6-10-24-16-19-33(20-17-24)21-25-8-3-2-4-9-25/h2-5,7-9,11-15,24H,6,10,16-22H2,1H3
InChIKeyWGXCEQYRKKEQPR-UHFFFAOYSA-N
XLogP7.27
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole?
The IUPAC name of 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole (CID 21188508) is 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole.
What is the SMILES notation for 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole?
The canonical SMILES for 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole?
The InChIKey is WGXCEQYRKKEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O/c1-23-7-5-11-28-30(23)32-29(22-35-27-14-12-26(31)13-15-27)34(28)18-6-10-24-16-19-33(20-17-24)21-25-8-3-2-4-9-25/h2-5,7-9,11-15,24H,6,10,16-22H2,1H3.
What are the key properties of 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole?
1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole has a molecular weight of 488.08 g/mol, XLogP of 7.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzylpiperidin-4-yl)propyl]-2-[(4-chlorophenoxy)methyl]-4-methylbenzimidazole is sourced from PubChem (CID 21188508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).