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

C35H43Cl2N5O3 — CID 67495850

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 67495850) has the molecular formula C35H43Cl2N5O3 and a molecular weight of 652.67 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]-N,5-dimethyl-2-phenylimidazole-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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• PubChem CID: 67495850
• Molecular Formula: C35H43Cl2N5O3
• Molecular Weight: 652.67 g/mol
• Exact Mass: 651.27
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride
• SMILES: Cc1cccc(N2CCN(CCCN(C)C(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.Cl.Cl
• InChI: InChI=1S/C35H41N5O3.2ClH/c1-25-10-8-13-30(26(25)2)39-20-18-38(19-21-39)17-9-16-37(4)35(41)33-27(3)40(34(36-33)28-11-6-5-7-12-28)29-14-15-31-32(24-29)43-23-22-42-31;;/h5-8,10-15,24H,9,16-23H2,1-4H3;2*1H
• InChIKey: HIFBECDESPYSHY-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 63.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.67
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-N,5-dimethyl-2-phenylimidazole-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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 67495850) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-N,5-dimethyl-2-phenylimidazole-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]-N,5-dimethyl-2-phenylimidazole-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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCN(C)C(=O)c3nc(-c4ccccc4)n(-c4ccc5c(c4)OCCO5)c3C)CC2)c1C.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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is HIFBECDESPYSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N5O3.2ClH/c1-25-10-8-13-30(26(25)2)39-20-18-38(19-21-39)17-9-16-37(4)35(41)33-27(3)40(34(36-33)28-11-6-5-7-12-28)29-14-15-31-32(24-29)43-23-22-42-31;;/h5-8,10-15,24H,9,16-23H2,1-4H3;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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 652.67 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 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]-N,5-dimethyl-2-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 67495850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).