N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride

C29H41Cl2N5O — CID 54577012

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577012) has the molecular formula C29H41Cl2N5O and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 54577012
• Molecular Formula: C29H41Cl2N5O
• Molecular Weight: 546.59 g/mol
• Exact Mass: 545.27
• IUPAC Name: N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride
• SMILES: Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
• InChI: InChI=1S/C29H39N5O.2ClH/c1-21(2)28-31-27(24(5)34(28)25-12-7-6-8-13-25)29(35)30-15-10-16-32-17-19-33(20-18-32)26-14-9-11-22(3)23(26)4;;/h6-9,11-14,21H,10,15-20H2,1-5H3,(H,30,35);2*1H
• InChIKey: RCOCMICOYJEDIW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	5.71
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 N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride (CID 54577012) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride.

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

The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl.

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

The InChIKey is RCOCMICOYJEDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O.2ClH/c1-21(2)28-31-27(24(5)34(28)25-12-7-6-8-13-25)29(35)30-15-10-16-32-17-19-33(20-18-32)26-14-9-11-22(3)23(26)4;;/h6-9,11-14,21H,10,15-20H2,1-5H3,(H,30,35);2*1H.

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 546.59 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1-phenyl-2-propan-2-ylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).