1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H48N2O6 — CID 19233435

IUPAC1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3CC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2CC)cc1OC
InChIInChI=1S/C38H48N2O6/c1-6-9-10-15-22-46-31-21-20-27(23-32(31)45-5)33-34(36(42)39-28-18-13-11-16-25(28)7-2)30(41)24-38(4,44)35(33)37(43)40-29-19-14-12-17-26(29)8-3/h11-14,16-21,23,33-35,44H,6-10,15,22,24H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyNIJRGHGTQUTAHX-UHFFFAOYSA-N
MW628.81 g/mol
LogP7.10
Rot. Bonds14

About 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233435) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
PubChem CID19233435
Molecular FormulaC38H48N2O6
Molecular Weight628.81 g/mol
Exact Mass628.35
IUPAC Name1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
SMILESCCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3CC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2CC)cc1OC
InChIInChI=1S/C38H48N2O6/c1-6-9-10-15-22-46-31-21-20-27(23-32(31)45-5)33-34(36(42)39-28-18-13-11-16-25(28)7-2)30(41)24-38(4,44)35(33)37(43)40-29-19-14-12-17-26(29)8-3/h11-14,16-21,23,33-35,44H,6-10,15,22,24H2,1-5H3,(H,39,42)(H,40,43)
InChIKeyNIJRGHGTQUTAHX-UHFFFAOYSA-N
XLogP7.10
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233595
2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224844
2-(4-butoxy-3-methoxyphenyl)-1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224980
1-N,3-N-bis(2,4-dimethylphenyl)-4-hydroxy-2-(4-methoxy-3-pentoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224988
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-chlorophenyl)methoxy]-3-methoxyphenyl]-1-N,3-N-bis(2,3-dimethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233493
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224897
4-hydroxy-1-N,3-N-bis(2-methoxyphenyl)-2-(3-methoxy-4-propan-2-yloxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19224853
2-(4-bromophenyl)-1-N,3-N-bis(2-ethylphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233423
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
1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-2-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
CID 19233596

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233435) is 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCCCCCOc1ccc(C2C(C(=O)Nc3ccccc3CC)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2CC)cc1OC.
What is the InChIKey of 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
The InChIKey is NIJRGHGTQUTAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O6/c1-6-9-10-15-22-46-31-21-20-27(23-32(31)45-5)33-34(36(42)39-28-18-13-11-16-25(28)7-2)30(41)24-38(4,44)35(33)37(43)40-29-19-14-12-17-26(29)8-3/h11-14,16-21,23,33-35,44H,6-10,15,22,24H2,1-5H3,(H,39,42)(H,40,43).
What are the key properties of 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?
1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 628.81 g/mol, XLogP of 7.10, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(2-ethylphenyl)-2-(4-hexoxy-3-methoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).