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

C41H46N2O5 — CID 19233893

About 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

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 (PubChem CID 19233893) has the molecular formula C41H46N2O5 and a molecular weight of 646.83 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 19233893
• Molecular Formula: C41H46N2O5
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.34
• IUPAC Name: 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
• SMILES: CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2cc(C)c(C)cc2C)cc1
• InChI: InChI=1S/C41H46N2O5/c1-7-28-13-9-11-15-33(28)42-39(45)37-35(44)23-41(6,47)38(40(46)43-34-16-12-10-14-29(34)8-2)36(37)30-17-19-32(20-18-30)48-24-31-22-26(4)25(3)21-27(31)5/h9-22,36-38,47H,7-8,23-24H2,1-6H3,(H,42,45)(H,43,46)
• InChIKey: NOMUXQKKWXEAGL-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2CC)C1c1ccc(OCc2cc(C)c(C)cc2C)cc1.

What is the InChIKey of 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?

The InChIKey is NOMUXQKKWXEAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N2O5/c1-7-28-13-9-11-15-33(28)42-39(45)37-35(44)23-41(6,47)38(40(46)43-34-16-12-10-14-29(34)8-2)36(37)30-17-19-32(20-18-30)48-24-31-22-26(4)25(3)21-27(31)5/h9-22,36-38,47H,7-8,23-24H2,1-6H3,(H,42,45)(H,43,46).

What are the key properties of 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?

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 has a molecular weight of 646.83 g/mol, XLogP of 7.63, 10 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-ethylphenyl)-4-hydroxy-4-methyl-6-oxo-2-[4-[(2,4,5-trimethylphenyl)methoxy]phenyl]cyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).