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

C31H37Cl2N5O — CID 54577236

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1C.Cl.Cl
InChIInChI=1S/C31H35N5O.2ClH/c1-24-11-9-16-29(25(24)2)35-21-19-34(20-22-35)18-10-17-32-31(37)28-23-36(27-14-7-4-8-15-27)30(33-28)26-12-5-3-6-13-26;;/h3-9,11-16,23H,10,17-22H2,1-2H3,(H,32,37);2*1H
InChIKeyIZALGFLYXJGOOO-UHFFFAOYSA-N
MW566.58 g/mol
LogP5.94
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577236) has the molecular formula C31H37Cl2N5O and a molecular weight of 566.58 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577236
Molecular FormulaC31H37Cl2N5O
Molecular Weight566.58 g/mol
Exact Mass565.24
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1C.Cl.Cl
InChIInChI=1S/C31H35N5O.2ClH/c1-24-11-9-16-29(25(24)2)35-21-19-34(20-22-35)18-10-17-32-31(37)28-23-36(27-14-7-4-8-15-27)30(33-28)26-12-5-3-6-13-26;;/h3-9,11-16,23H,10,17-22H2,1-2H3,(H,32,37);2*1H
InChIKeyIZALGFLYXJGOOO-UHFFFAOYSA-N
XLogP5.94
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.94
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]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (CID 54577236) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CCCNC(=O)c3cn(-c4ccccc4)c(-c4ccccc4)n3)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is IZALGFLYXJGOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O.2ClH/c1-24-11-9-16-29(25(24)2)35-21-19-34(20-22-35)18-10-17-32-31(37)28-23-36(27-14-7-4-8-15-27)30(33-28)26-12-5-3-6-13-26;;/h3-9,11-16,23H,10,17-22H2,1-2H3,(H,32,37);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 566.58 g/mol, XLogP of 5.94, 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]-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).