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

C32H39Cl2N5O2 — CID 54579233

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C32H37N5O2.2ClH/c1-23-11-10-16-29(24(23)2)36-19-17-35(18-20-36)22-28(38)21-33-32(39)30-25(3)37(27-14-8-5-9-15-27)31(34-30)26-12-6-4-7-13-26;;/h4-16,28,38H,17-22H2,1-3H3,(H,33,39);2*1H
InChIKeyQEUMYSDUIYHEAC-UHFFFAOYSA-N
MW596.60 g/mol
LogP5.22
Rot. Bonds8

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

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54579233) has the molecular formula C32H39Cl2N5O2 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
PubChem CID54579233
Molecular FormulaC32H39Cl2N5O2
Molecular Weight596.60 g/mol
Exact Mass595.25
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C32H37N5O2.2ClH/c1-23-11-10-16-29(24(23)2)36-19-17-35(18-20-36)22-28(38)21-33-32(39)30-25(3)37(27-14-8-5-9-15-27)31(34-30)26-12-6-4-7-13-26;;/h4-16,28,38H,17-22H2,1-3H3,(H,33,39);2*1H
InChIKeyQEUMYSDUIYHEAC-UHFFFAOYSA-N
XLogP5.22
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride (CID 54579233) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is QEUMYSDUIYHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O2.2ClH/c1-23-11-10-16-29(24(23)2)36-19-17-35(18-20-36)22-28(38)21-33-32(39)30-25(3)37(27-14-8-5-9-15-27)31(34-30)26-12-6-4-7-13-26;;/h4-16,28,38H,17-22H2,1-3H3,(H,33,39);2*1H.
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 596.60 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54579233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).