N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide

C32H36ClN5O2 — CID 123396153

IUPACN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide
SMILESCc1ccccc1N(CC(O)CN1CCN(c2cccc(Cl)c2C)CC1)C(=O)c1nc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C32H36ClN5O2/c1-22-10-7-8-14-28(22)38(32(40)30-24(3)34-31(35-30)25-11-5-4-6-12-25)21-26(39)20-36-16-18-37(19-17-36)29-15-9-13-27(33)23(29)2/h4-15,26,39H,16-21H2,1-3H3,(H,34,35)
InChIKeyBBYGTQHHOKLPRS-UHFFFAOYSA-N
MW558.13 g/mol
LogP5.49
Rot. Bonds8

About N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide (PubChem CID 123396153) has the molecular formula C32H36ClN5O2 and a molecular weight of 558.13 g/mol. Its IUPAC name is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide
PubChem CID123396153
Molecular FormulaC32H36ClN5O2
Molecular Weight558.13 g/mol
Exact Mass557.26
IUPAC NameN-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide
SMILESCc1ccccc1N(CC(O)CN1CCN(c2cccc(Cl)c2C)CC1)C(=O)c1nc(-c2ccccc2)[nH]c1C
InChIInChI=1S/C32H36ClN5O2/c1-22-10-7-8-14-28(22)38(32(40)30-24(3)34-31(35-30)25-11-5-4-6-12-25)21-26(39)20-36-16-18-37(19-17-36)29-15-9-13-27(33)23(29)2/h4-15,26,39H,16-21H2,1-3H3,(H,34,35)
InChIKeyBBYGTQHHOKLPRS-UHFFFAOYSA-N
XLogP5.49
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-5-methyl-N-(2-methylphenyl)-2-propyl-1H-imidazole-4-carboxamide
CID 123202233
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1-(4-methylphenyl)-2-phenylimidazole-4-carboxamide
CID 67494890
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
N-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-1,2-diphenylimidazole-4-carboxamide;dihydrochloride
CID 54579231
(2S)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol
CID 70664261
(2R)-1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol
CID 52938162
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(2-chlorophenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 67494967
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-3-[(8,9-diphenylpurin-6-yl)amino]propan-2-ol;hydrochloride
CID 67203954
1-(4-chlorophenyl)-N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-hydroxypropyl]-2,5-dimethylimidazole-4-carboxamide
CID 66898504
3-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpropanoic acid
CID 43538753
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxamide;dihydrochloride
CID 54577666

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide (CID 123396153) is N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide is Cc1ccccc1N(CC(O)CN1CCN(c2cccc(Cl)c2C)CC1)C(=O)c1nc(-c2ccccc2)[nH]c1C.
What is the InChIKey of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide?
The InChIKey is BBYGTQHHOKLPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O2/c1-22-10-7-8-14-28(22)38(32(40)30-24(3)34-31(35-30)25-11-5-4-6-12-25)21-26(39)20-36-16-18-37(19-17-36)29-15-9-13-27(33)23(29)2/h4-15,26,39H,16-21H2,1-3H3,(H,34,35).
What are the key properties of N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide?
N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide has a molecular weight of 558.13 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxypropyl]-5-methyl-N-(2-methylphenyl)-2-phenyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 123396153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).