N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide

C22H25NO3 — CID 71830970

IUPACN-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)CC2c2ccccc2)c(C)c1
InChIInChI=1S/C22H25NO3/c1-14-9-10-18(15(2)11-14)23-21(25)20-17(16-7-5-4-6-8-16)12-22(3,26)13-19(20)24/h4-11,17,20,26H,12-13H2,1-3H3,(H,23,25)
InChIKeyZZCYFVLFXLNREF-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.76
Rot. Bonds3

About N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide

N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide (PubChem CID 71830970) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide
PubChem CID71830970
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC NameN-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)CC2c2ccccc2)c(C)c1
InChIInChI=1S/C22H25NO3/c1-14-9-10-18(15(2)11-14)23-21(25)20-17(16-7-5-4-6-8-16)12-22(3,26)13-19(20)24/h4-11,17,20,26H,12-13H2,1-3H3,(H,23,25)
InChIKeyZZCYFVLFXLNREF-UHFFFAOYSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
CID 19224936
(1R)-N-(2,4-dimethylphenyl)-2,2-diphenylcyclopropane-1-carboxamide
CID 1381012
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224983
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224927
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-propan-2-yloxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224950
2,2-dichloro-N-(2,4-dimethylphenyl)-3-phenylcyclopropane-1-carboxamide
CID 4590614
methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
CID 19224947
(1S,2R,3R,4S)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 100893587
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19224942
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-(3-methylthiophen-2-yl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19224923
1-N-(2,4-dimethylphenyl)-2-N-phenylcyclopropane-1,2-dicarboxamide
CID 109140799
N-(2,4-dimethylphenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112522893

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide (CID 71830970) is N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)CC2c2ccccc2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide?
The InChIKey is ZZCYFVLFXLNREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-14-9-10-18(15(2)11-14)23-21(25)20-17(16-7-5-4-6-8-16)12-22(3,26)13-19(20)24/h4-11,17,20,26H,12-13H2,1-3H3,(H,23,25).
What are the key properties of N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide?
N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-hydroxy-4-methyl-2-oxo-6-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 71830970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).