2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole

C38H49ClN4O — CID 21188630

About 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole (PubChem CID 21188630) has the molecular formula C38H49ClN4O and a molecular weight of 613.29 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
• PubChem CID: 21188630
• Molecular Formula: C38H49ClN4O
• Molecular Weight: 613.29 g/mol
• Exact Mass: 612.36
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole
• SMILES: Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCN(CCC(CN2CCCCC2)c2ccccc2)C1
• InChI: InChI=1S/C38H49ClN4O/c1-30-11-8-16-36-38(30)40-37(29-44-35-19-17-34(39)18-20-35)43(36)25-10-13-31-12-9-24-42(27-31)26-21-33(32-14-4-2-5-15-32)28-41-22-6-3-7-23-41/h2,4-5,8,11,14-20,31,33H,3,6-7,9-10,12-13,21-29H2,1H3
• InChIKey: NAFLRHJITKFWSW-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.29
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole (CID 21188630) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCCN(CCC(CN2CCCCC2)c2ccccc2)C1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?

The InChIKey is NAFLRHJITKFWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49ClN4O/c1-30-11-8-16-36-38(30)40-37(29-44-35-19-17-34(39)18-20-35)43(36)25-10-13-31-12-9-24-42(27-31)26-21-33(32-14-4-2-5-15-32)28-41-22-6-3-7-23-41/h2,4-5,8,11,14-20,31,33H,3,6-7,9-10,12-13,21-29H2,1H3.

What are the key properties of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole?

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole has a molecular weight of 613.29 g/mol, XLogP of 8.73, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(3-phenyl-4-piperidin-1-ylbutyl)piperidin-3-yl]propyl]benzimidazole is sourced from PubChem (CID 21188630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).