1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide

C38H40N2O5 — CID 19224983

IUPAC1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2cccc(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C38H40N2O5/c1-23-14-16-30(25(3)18-23)39-36(42)34-32(41)21-38(5,44)35(37(43)40-31-17-15-24(2)19-26(31)4)33(34)28-12-9-13-29(20-28)45-22-27-10-7-6-8-11-27/h6-20,33-35,44H,21-22H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyLPZOXMYMLJZVAY-UHFFFAOYSA-N
MW604.75 g/mol
LogP6.82
Rot. Bonds8

About 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 19224983) has the molecular formula C38H40N2O5 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
PubChem CID19224983
Molecular FormulaC38H40N2O5
Molecular Weight604.75 g/mol
Exact Mass604.29
IUPAC Name1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
SMILESCc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2cccc(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C38H40N2O5/c1-23-14-16-30(25(3)18-23)39-36(42)34-32(41)21-38(5,44)35(37(43)40-31-17-15-24(2)19-26(31)4)33(34)28-12-9-13-29(20-28)45-22-27-10-7-6-8-11-27/h6-20,33-35,44H,21-22H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyLPZOXMYMLJZVAY-UHFFFAOYSA-N
XLogP6.82
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenyl-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19225216
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-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19225008
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224948
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-2-[3-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233934
(1S,2S,3S,4S)-2-(3-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 124769199
methyl 4-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoate
CID 19224947
2-[2,6-bis[(2,4-dimethylphenyl)carbamoyl]-3-hydroxy-3-methyl-5-oxocyclohexyl]benzoic acid
CID 19224936
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(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233759
2-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233650
1-N,3-N-bis(2,5-dimethylphenyl)-4-hydroxy-4-methyl-2-[4-[(2-methylphenyl)methoxy]phenyl]-6-oxocyclohexane-1,3-dicarboxamide
CID 19233860

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide (CID 19224983) is 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide is Cc1ccc(NC(=O)C2C(=O)CC(C)(O)C(C(=O)Nc3ccc(C)cc3C)C2c2cccc(OCc3ccccc3)c2)c(C)c1.
What is the InChIKey of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide?
The InChIKey is LPZOXMYMLJZVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O5/c1-23-14-16-30(25(3)18-23)39-36(42)34-32(41)21-38(5,44)35(37(43)40-31-17-15-24(2)19-26(31)4)33(34)28-12-9-13-29(20-28)45-22-27-10-7-6-8-11-27/h6-20,33-35,44H,21-22H2,1-5H3,(H,39,42)(H,40,43).
What are the key properties of 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 604.75 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3-phenylmethoxyphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19224983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).