methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

C29H43N3O3 — CID 67272270

About methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 67272270) has the molecular formula C29H43N3O3 and a molecular weight of 481.68 g/mol. Its IUPAC name is methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• PubChem CID: 67272270
• Molecular Formula: C29H43N3O3
• Molecular Weight: 481.68 g/mol
• Exact Mass: 481.33
• IUPAC Name: methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2NCCCC)c1
• InChI: InChI=1S/C29H43N3O3/c1-5-7-9-10-11-20-31-29(34)32(3)25-14-12-13-24(22-25)26-17-15-23(16-18-28(33)35-4)21-27(26)30-19-8-6-2/h12-15,17,21-22,30H,5-11,16,18-20H2,1-4H3,(H,31,34)
• InChIKey: RLXLXODFZUISDY-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.68
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 67272270) is methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

What is the SMILES notation for methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The canonical SMILES for methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2NCCCC)c1.

What is the InChIKey of methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The InChIKey is RLXLXODFZUISDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3/c1-5-7-9-10-11-20-31-29(34)32(3)25-14-12-13-24(22-25)26-17-15-23(16-18-28(33)35-4)21-27(26)30-19-8-6-2/h12-15,17,21-22,30H,5-11,16,18-20H2,1-4H3,(H,31,34).

What are the key properties of methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 481.68 g/mol, XLogP of 6.79, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-(butylamino)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67272270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).