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

C32H39Cl2N5O — CID 54577234

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C32H37N5O.2ClH/c1-24-12-10-17-29(25(24)2)36-22-20-35(21-23-36)19-11-18-33-32(38)30-26(3)37(28-15-8-5-9-16-28)31(34-30)27-13-6-4-7-14-27;;/h4-10,12-17H,11,18-23H2,1-3H3,(H,33,38);2*1H
InChIKeyGQROKINCBADIKJ-UHFFFAOYSA-N
MW580.60 g/mol
LogP6.25
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577234) has the molecular formula C32H39Cl2N5O and a molecular weight of 580.60 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577234
Molecular FormulaC32H39Cl2N5O
Molecular Weight580.60 g/mol
Exact Mass579.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C32H37N5O.2ClH/c1-24-12-10-17-29(25(24)2)36-22-20-35(21-23-36)19-11-18-33-32(38)30-26(3)37(28-15-8-5-9-16-28)31(34-30)27-13-6-4-7-14-27;;/h4-10,12-17H,11,18-23H2,1-3H3,(H,33,38);2*1H
InChIKeyGQROKINCBADIKJ-UHFFFAOYSA-N
XLogP6.25
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (CID 54577234) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is GQROKINCBADIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O.2ClH/c1-24-12-10-17-29(25(24)2)36-22-20-35(21-23-36)19-11-18-33-32(38)30-26(3)37(28-15-8-5-9-16-28)31(34-30)27-13-6-4-7-14-27;;/h4-10,12-17H,11,18-23H2,1-3H3,(H,33,38);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 580.60 g/mol, XLogP of 6.25, 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-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).