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

C32H45ClN4O — CID 21188533

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (PubChem CID 21188533) has the molecular formula C32H45ClN4O and a molecular weight of 537.19 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
• PubChem CID: 21188533
• Molecular Formula: C32H45ClN4O
• Molecular Weight: 537.19 g/mol
• Exact Mass: 536.33
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole
• SMILES: Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1
• InChI: InChI=1S/C32H45ClN4O/c1-26-9-7-11-30-32(26)34-31(25-38-29-14-12-28(33)13-15-29)37(30)22-8-10-27-16-23-36(24-17-27)21-6-5-20-35-18-3-2-4-19-35/h7,9,11-15,27H,2-6,8,10,16-25H2,1H3
• InChIKey: WZJMYYHCUDSVPE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.19
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole (CID 21188533) is 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole.

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

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is Cc1cccc2c1nc(COc1ccc(Cl)cc1)n2CCCC1CCN(CCCCN2CCCCC2)CC1.

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

The InChIKey is WZJMYYHCUDSVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45ClN4O/c1-26-9-7-11-30-32(26)34-31(25-38-29-14-12-28(33)13-15-29)37(30)22-8-10-27-16-23-36(24-17-27)21-6-5-20-35-18-3-2-4-19-35/h7,9,11-15,27H,2-6,8,10,16-25H2,1H3.

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

2-[(4-chlorophenoxy)methyl]-4-methyl-1-[3-[1-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole has a molecular weight of 537.19 g/mol, XLogP of 7.34, 12 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-(4-piperidin-1-ylbutyl)piperidin-4-yl]propyl]benzimidazole is sourced from PubChem (CID 21188533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).