4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C32H36N2O5 — CID 19225203

IUPAC4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCC(C)CCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C32H36N2O5/c1-21(2)18-19-39-25-16-14-22(15-17-25)27-28(30(36)33-23-10-6-4-7-11-23)26(35)20-32(3,38)29(27)31(37)34-24-12-8-5-9-13-24/h4-17,21,27-29,38H,18-20H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyCGNOWKOLNDMBMQ-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.43
Rot. Bonds9

About 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225203) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
PubChem CID19225203
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
SMILESCC(C)CCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C32H36N2O5/c1-21(2)18-19-39-25-16-14-22(15-17-25)27-28(30(36)33-23-10-6-4-7-11-23)26(35)20-32(3,38)29(27)31(37)34-24-12-8-5-9-13-24/h4-17,21,27-29,38H,18-20H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyCGNOWKOLNDMBMQ-UHFFFAOYSA-N
XLogP5.43
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide with MolForge

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Related Compounds

2-(4-hexoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225212
(1R,2R,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N,2-triphenylcyclohexane-1,3-dicarboxamide
CID 124755273
(1S,2S,3R,4S)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(4-propan-2-ylphenyl)cyclohexane-1,3-dicarboxamide
CID 124891226
(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 124769199
4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225234
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224948
2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225263
1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]cyclohexane-1,3-dicarboxamide
CID 19233893
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233881
dimethyl 4-hydroxy-4-methyl-6-oxo-2-(4-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxylate
CID 3727388
2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233536

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225203) is 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is CC(C)CCOc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
The InChIKey is CGNOWKOLNDMBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-21(2)18-19-39-25-16-14-22(15-17-25)27-28(30(36)33-23-10-6-4-7-11-23)26(35)20-32(3,38)29(27)31(37)34-24-12-8-5-9-13-24/h4-17,21,27-29,38H,18-20H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?
4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 528.65 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-methyl-2-[4-(3-methylbutoxy)phenyl]-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).