N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride

C27H37Cl4N5O2 — CID 90664701

About N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride (PubChem CID 90664701) has the molecular formula C27H37Cl4N5O2 and a molecular weight of 605.44 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
• PubChem CID: 90664701
• Molecular Formula: C27H37Cl4N5O2
• Molecular Weight: 605.44 g/mol
• Exact Mass: 603.17
• IUPAC Name: N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride
• SMILES: COc1ccc(-n2c(C)nc(C(=O)NCCCN3CCN(c4cccc(Cl)c4C)CC3)c2C)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C27H34ClN5O2.3ClH/c1-19-24(28)7-5-8-25(19)32-17-15-31(16-18-32)14-6-13-29-27(34)26-20(2)33(21(3)30-26)22-9-11-23(35-4)12-10-22;;;/h5,7-12H,6,13-18H2,1-4H3,(H,29,34);3*1H
• InChIKey: UOPQXQMOOIJXPT-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	5.67
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)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride?

The IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride (CID 90664701) is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride.

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

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

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

The InChIKey is UOPQXQMOOIJXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2.3ClH/c1-19-24(28)7-5-8-25(19)32-17-15-31(16-18-32)14-6-13-29-27(34)26-20(2)33(21(3)30-26)22-9-11-23(35-4)12-10-22;;;/h5,7-12H,6,13-18H2,1-4H3,(H,29,34);3*1H.

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

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride has a molecular weight of 605.44 g/mol, XLogP of 5.67, 8 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)-2,5-dimethylimidazole-4-carboxamide;trihydrochloride is sourced from PubChem (CID 90664701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).