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

C27H36Cl3N5O2 — CID 54577019

IUPAC1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C27H34ClN5O2.2ClH/c1-18-8-7-11-24(19(18)2)32-14-12-31(13-15-32)17-22(34)16-29-27(35)26-20(3)33(21(4)30-26)25-10-6-5-9-23(25)28;;/h5-11,22,34H,12-17H2,1-4H3,(H,29,35);2*1H
InChIKeySPCFVUIQWQPJHG-UHFFFAOYSA-N
MW568.98 g/mol
LogP4.52
Rot. Bonds7

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

1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (PubChem CID 54577019) has the molecular formula C27H36Cl3N5O2 and a molecular weight of 568.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
PubChem CID54577019
Molecular FormulaC27H36Cl3N5O2
Molecular Weight568.98 g/mol
Exact Mass567.19
IUPAC Name1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
SMILESCc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl
InChIInChI=1S/C27H34ClN5O2.2ClH/c1-18-8-7-11-24(19(18)2)32-14-12-31(13-15-32)17-22(34)16-29-27(35)26-20(3)33(21(4)30-26)25-10-6-5-9-23(25)28;;/h5-11,22,34H,12-17H2,1-4H3,(H,29,35);2*1H
InChIKeySPCFVUIQWQPJHG-UHFFFAOYSA-N
XLogP4.52
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.98
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(2-fluorophenyl)-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54577670
1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898504
1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67494767
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(2-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide
CID 54576159
1-(4-chlorophenyl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 67495358
1-(3,4-dimethoxyphenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54576371
1-(2,4-dimethoxyphenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898955
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1-(4-methylphenyl)-2-phenylimidazole-4-carboxamide
CID 67494890
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
CID 54579231
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-methoxyphenyl)-2,5-dimethylimidazole-4-carboxamide
CID 66898160
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-2,5-dimethylimidazole-4-carboxamide;tetrahydrochloride
CID 90664598
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
CID 54576600

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The IUPAC name of 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride (CID 54577019) is 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is Cc1cccc(N2CCN(CC(O)CNC(=O)c3nc(C)n(-c4ccccc4Cl)c3C)CC2)c1C.Cl.Cl.
What is the InChIKey of 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
The InChIKey is SPCFVUIQWQPJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2.2ClH/c1-18-8-7-11-24(19(18)2)32-14-12-31(13-15-32)17-22(34)16-29-27(35)26-20(3)33(21(4)30-26)25-10-6-5-9-23(25)28;;/h5-11,22,34H,12-17H2,1-4H3,(H,29,35);2*1H.
What are the key properties of 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride?
1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride has a molecular weight of 568.98 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 54577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).