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

C33H39Cl2N5O3 — CID 67496046

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 67496046) has the molecular formula C33H39Cl2N5O3 and a molecular weight of 624.61 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 67496046
• Molecular Formula: C33H39Cl2N5O3
• Molecular Weight: 624.61 g/mol
• Exact Mass: 623.24
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• SMILES: Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCO5)c3C)CC2)c1C.Cl.Cl
• InChI: InChI=1S/C33H37N5O3.2ClH/c1-23-9-7-12-28(24(23)2)37-19-17-36(18-20-37)16-8-15-34-33(39)31-25(3)38(32(35-31)26-10-5-4-6-11-26)27-13-14-29-30(21-27)41-22-40-29;;/h4-7,9-14,21H,8,15-20,22H2,1-3H3,(H,34,39);2*1H
• InChIKey: LVQXTJLAGPXEPS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 67496046) is 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCO5)c3C)CC2)c1C.Cl.Cl.

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

The InChIKey is LVQXTJLAGPXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3.2ClH/c1-23-9-7-12-28(24(23)2)37-19-17-36(18-20-37)16-8-15-34-33(39)31-25(3)38(32(35-31)26-10-5-4-6-11-26)27-13-14-29-30(21-27)41-22-40-29;;/h4-7,9-14,21H,8,15-20,22H2,1-3H3,(H,34,39);2*1H.

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

1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 624.61 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 67496046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).