methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate

C35H42N2O5 — CID 69126137

About methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69126137) has the molecular formula C35H42N2O5 and a molecular weight of 570.73 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69126137
• Molecular Formula: C35H42N2O5
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.31
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate
• SMILES: CCCC(=O)C1(NCCOc2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OC)cc2)CCCCC1
• InChI: InChI=1S/C35H42N2O5/c1-3-12-32(38)35(21-10-5-11-22-35)36-23-24-42-28-19-17-26(18-20-28)25-31(34(40)41-2)37-30-16-9-8-15-29(30)33(39)27-13-6-4-7-14-27/h4,6-9,13-20,31,36-37H,3,5,10-12,21-25H2,1-2H3
• InChIKey: PKGUIDYPZIMMRA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate (CID 69126137) is methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate is CCCC(=O)C1(NCCOc2ccc(CC(Nc3ccccc3C(=O)c3ccccc3)C(=O)OC)cc2)CCCCC1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is PKGUIDYPZIMMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O5/c1-3-12-32(38)35(21-10-5-11-22-35)36-23-24-42-28-19-17-26(18-20-28)25-31(34(40)41-2)37-30-16-9-8-15-29(30)33(39)27-13-6-4-7-14-27/h4,6-9,13-20,31,36-37H,3,5,10-12,21-25H2,1-2H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 570.73 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[(1-butanoylcyclohexyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69126137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).