N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride

C32H38Cl3N5O2 — CID 54577666

About N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577666) has the molecular formula C32H38Cl3N5O2 and a molecular weight of 631.05 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 54577666
• Molecular Formula: C32H38Cl3N5O2
• Molecular Weight: 631.05 g/mol
• Exact Mass: 629.21
• IUPAC Name: N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• SMILES: COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl
• InChI: InChI=1S/C32H36ClN5O2.2ClH/c1-23-28(33)11-7-12-29(23)37-21-19-36(20-22-37)18-8-17-34-32(39)30-24(2)38(26-13-15-27(40-3)16-14-26)31(35-30)25-9-5-4-6-10-25;;/h4-7,9-16H,8,17-22H2,1-3H3,(H,34,39);2*1H
• InChIKey: ZRKNGEBVAWEZDL-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.05
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 54577666) is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is COc1ccc(-n2c(-c3ccccc3)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.

What is the InChIKey of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is ZRKNGEBVAWEZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O2.2ClH/c1-23-28(33)11-7-12-29(23)37-21-19-36(20-22-37)18-8-17-34-32(39)30-24(2)38(26-13-15-27(40-3)16-14-26)31(35-30)25-9-5-4-6-10-25;;/h4-7,9-16H,8,17-22H2,1-3H3,(H,34,39);2*1H.

What are the key properties of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 631.05 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).