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

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-2-phenylimidazole-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-phenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54579005) has the molecular formula C34H41Cl2N5O3 and a molecular weight of 638.64 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-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]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
PubChem CID	54579005
Molecular Formula	C34H41Cl2N5O3
Molecular Weight	638.64 g/mol
Exact Mass	637.26
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO5)c3C)CC2)c1C.Cl.Cl
InChI	InChI=1S/C34H39N5O3.2ClH/c1-24-9-7-12-29(25(24)2)38-19-17-37(18-20-38)16-8-15-35-34(40)32-26(3)39(33(36-32)27-10-5-4-6-11-27)28-13-14-30-31(23-28)42-22-21-41-30;;/h4-7,9-14,23H,8,15-22H2,1-3H3,(H,35,40);2*1H
InChIKey	BJGUUWDWWRFFOD-UHFFFAOYSA-N
XLogP	6.02
TPSA	71.86 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

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-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]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride (CID 54579005) is 1-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-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]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=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]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride?

The InChIKey is BJGUUWDWWRFFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O3.2ClH/c1-24-9-7-12-29(25(24)2)38-19-17-37(18-20-38)16-8-15-35-34(40)32-26(3)39(33(36-32)27-10-5-4-6-11-27)28-13-14-30-31(23-28)42-22-21-41-30;;/h4-7,9-14,23H,8,15-22H2,1-3H3,(H,35,40);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-phenylimidazole-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-phenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 638.64 g/mol, XLogP of 6.02, 8 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-phenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54579005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).