N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide

C37H40N4O5 — CID 22085894

About N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide

N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide (PubChem CID 22085894) has the molecular formula C37H40N4O5 and a molecular weight of 620.75 g/mol. Its IUPAC name is N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

Molecular Properties

• Compound Name: N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• PubChem CID: 22085894
• Molecular Formula: C37H40N4O5
• Molecular Weight: 620.75 g/mol
• Exact Mass: 620.30
• IUPAC Name: N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
• SMILES: CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Oc1ccc(C)cc1
• InChI: InChI=1S/C37H40N4O5/c1-5-6-7-8-9-34(46-33-19-12-25(3)20-26(33)4)36(43)40-31-21-32(42)30(22-35(31)45-29-17-10-24(2)11-18-29)41-37(44)39-28-15-13-27(23-38)14-16-28/h10-22,34,42H,5-9H2,1-4H3,(H,40,43)(H2,39,41,44)
• InChIKey: SELYTBSJWLLXRR-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 132.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.75
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The IUPAC name of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide (CID 22085894) is N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide.

What is the SMILES notation for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The canonical SMILES for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide is CCCCCCC(Oc1ccc(C)cc1C)C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Oc1ccc(C)cc1.

What is the InChIKey of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

The InChIKey is SELYTBSJWLLXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O5/c1-5-6-7-8-9-34(46-33-19-12-25(3)20-26(33)4)36(43)40-31-21-32(42)30(22-35(31)45-29-17-10-24(2)11-18-29)41-37(44)39-28-15-13-27(23-38)14-16-28/h10-22,34,42H,5-9H2,1-4H3,(H,40,43)(H2,39,41,44).

What are the key properties of N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide?

N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide has a molecular weight of 620.75 g/mol, XLogP of 8.98, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide is sourced from PubChem (CID 22085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).