1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride

C27H36Cl3N5O — CID 54578320

About 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride

1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54578320) has the molecular formula C27H36Cl3N5O and a molecular weight of 552.98 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 54578320
• Molecular Formula: C27H36Cl3N5O
• Molecular Weight: 552.98 g/mol
• Exact Mass: 551.20
• IUPAC Name: 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
• SMILES: Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl
• InChI: InChI=1S/C27H34ClN5O.2ClH/c1-19-8-5-11-25(20(19)2)32-16-14-31(15-17-32)13-7-12-29-27(34)26-21(3)33(22(4)30-26)24-10-6-9-23(28)18-24;;/h5-6,8-11,18H,7,12-17H2,1-4H3,(H,29,34);2*1H
• InChIKey: WOTBDAZPEBYALZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (CID 54578320) is 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(-c4cccc(Cl)c4)c3C)CC2)c1C.Cl.Cl.

What is the InChIKey of 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is WOTBDAZPEBYALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O.2ClH/c1-19-8-5-11-25(20(19)2)32-16-14-31(15-17-32)13-7-12-29-27(34)26-21(3)33(22(4)30-26)24-10-6-9-23(28)18-24;;/h5-6,8-11,18H,7,12-17H2,1-4H3,(H,29,34);2*1H.

What are the key properties of 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?

1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 552.98 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54578320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).