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

C34H40N2O5 — CID 19233947

IUPAC1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide
SMILESCCCOc1ccccc1C1C(C(=O)Nc2cccc(C)c2C)C(=O)CC(C)(O)C1C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C34H40N2O5/c1-7-18-41-28-17-9-8-14-24(28)29-30(32(38)35-25-15-10-12-20(2)22(25)4)27(37)19-34(6,40)31(29)33(39)36-26-16-11-13-21(3)23(26)5/h8-17,29-31,40H,7,18-19H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyMICUSAWQGHMQHM-UHFFFAOYSA-N
MW556.70 g/mol
LogP6.03
Rot. Bonds8

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

1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide (PubChem CID 19233947) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide
PubChem CID19233947
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide
SMILESCCCOc1ccccc1C1C(C(=O)Nc2cccc(C)c2C)C(=O)CC(C)(O)C1C(=O)Nc1cccc(C)c1C
InChIInChI=1S/C34H40N2O5/c1-7-18-41-28-17-9-8-14-24(28)29-30(32(38)35-25-15-10-12-20(2)22(25)4)27(37)19-34(6,40)31(29)33(39)36-26-16-11-13-21(3)23(26)5/h8-17,29-31,40H,7,18-19H2,1-6H3,(H,35,38)(H,36,39)
InChIKeyMICUSAWQGHMQHM-UHFFFAOYSA-N
XLogP6.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.03
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

1-N,3-N-bis(2,3-dimethylphenyl)-2-(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233413
2-(5-bromo-2-propoxyphenyl)-4-hydroxy-4-methyl-1-N,3-N-bis(2-methylphenyl)-6-oxocyclohexane-1,3-dicarboxamide
CID 19225123
2-(2-chlorophenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233345
1-N,3-N-bis(2,3-dimethylphenyl)-2-[4-ethoxy-3-(3-methylbutoxy)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233800
1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(3,4,5-trimethoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19233992
1-N,3-N-bis(2,3-dimethylphenyl)-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233759
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224927
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233629
2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233843
2-(2,4-dimethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224833
4-hydroxy-2-(2-methoxyphenyl)-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
CID 19225163
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(4-propoxyphenyl)cyclohexane-1,3-dicarboxamide
CID 19224948

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide (CID 19233947) is 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide is CCCOc1ccccc1C1C(C(=O)Nc2cccc(C)c2C)C(=O)CC(C)(O)C1C(=O)Nc1cccc(C)c1C.
What is the InChIKey of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide?
The InChIKey is MICUSAWQGHMQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-7-18-41-28-17-9-8-14-24(28)29-30(32(38)35-25-15-10-12-20(2)22(25)4)27(37)19-34(6,40)31(29)33(39)36-26-16-11-13-21(3)23(26)5/h8-17,29-31,40H,7,18-19H2,1-6H3,(H,35,38)(H,36,39).
What are the key properties of 1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide has a molecular weight of 556.70 g/mol, XLogP of 6.03, 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(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-(2-propoxyphenyl)cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).