1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

C31H43Cl2N5O3 — CID 54579004

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54579004) has the molecular formula C31H43Cl2N5O3 and a molecular weight of 604.62 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 54579004
• Molecular Formula: C31H43Cl2N5O3
• Molecular Weight: 604.62 g/mol
• Exact Mass: 603.27
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
• SMILES: CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl
• InChI: InChI=1S/C31H41N5O3.2ClH/c1-5-8-29-33-30(24(4)36(29)25-11-12-27-28(21-25)39-20-19-38-27)31(37)32-13-7-14-34-15-17-35(18-16-34)26-10-6-9-22(2)23(26)3;;/h6,9-12,21H,5,7-8,13-20H2,1-4H3,(H,32,37);2*1H
• InChIKey: KYGICLMSOSRLTJ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	5.31
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride (CID 54579004) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is CCCc1nc(C(=O)NCCCN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc2c(c1)OCCO2.Cl.Cl.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is KYGICLMSOSRLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3.2ClH/c1-5-8-29-33-30(24(4)36(29)25-11-12-27-28(21-25)39-20-19-38-27)31(37)32-13-7-14-34-15-17-35(18-16-34)26-10-6-9-22(2)23(26)3;;/h6,9-12,21H,5,7-8,13-20H2,1-4H3,(H,32,37);2*1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 604.62 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54579004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).