N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide

C29H38FN5O2 — CID 54576600

IUPACN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H38FN5O2/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37)
InChIKeyWMEJFSSWLCGRLA-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.80
Rot. Bonds9

About N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide

N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide (PubChem CID 54576600) has the molecular formula C29H38FN5O2 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
PubChem CID54576600
Molecular FormulaC29H38FN5O2
Molecular Weight507.65 g/mol
Exact Mass507.30
IUPAC NameN-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H38FN5O2/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37)
InChIKeyWMEJFSSWLCGRLA-UHFFFAOYSA-N
XLogP3.80
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898504
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]-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67494767
1-(2-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54577019
1-(3,4-dimethoxyphenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 54576371
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propyl]-1-(2-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide
CID 66899060
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1-(4-methylphenyl)-2-phenylimidazole-4-carboxamide
CID 67494890
1-(2,4-dimethoxyphenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898955
1-(4-chlorophenyl)-N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide;dihydrochloride
CID 67495358
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-(4-chlorophenyl)-5-methyl-2-propylimidazole-4-carboxamide;dihydrochloride
CID 67495550

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide?
The IUPAC name of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide (CID 54576600) is N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide is CCCc1nc(C(=O)NCC(O)CN2CCN(c3cccc(C)c3C)CC2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide?
The InChIKey is WMEJFSSWLCGRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O2/c1-5-7-27-32-28(22(4)35(27)24-12-10-23(30)11-13-24)29(37)31-18-25(36)19-33-14-16-34(17-15-33)26-9-6-8-20(2)21(26)3/h6,8-13,25,36H,5,7,14-19H2,1-4H3,(H,31,37).
What are the key properties of N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide?
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide has a molecular weight of 507.65 g/mol, XLogP of 3.80, 9 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]-1-(4-fluorophenyl)-5-methyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 54576600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).