methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

C31H47N3O4 — CID 67272954

About methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate

methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (PubChem CID 67272954) has the molecular formula C31H47N3O4 and a molecular weight of 525.73 g/mol. Its IUPAC name is methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• PubChem CID: 67272954
• Molecular Formula: C31H47N3O4
• Molecular Weight: 525.73 g/mol
• Exact Mass: 525.36
• IUPAC Name: methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCN(CC)CC)c1
• InChI: InChI=1S/C31H47N3O4/c1-6-9-10-11-12-20-32-31(36)33(4)27-15-13-14-26(24-27)28-18-16-25(17-19-30(35)37-5)23-29(28)38-22-21-34(7-2)8-3/h13-16,18,23-24H,6-12,17,19-22H2,1-5H3,(H,32,36)
• InChIKey: KYWATFNUKONQMG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The IUPAC name of methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate (CID 67272954) is methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate.

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

The canonical SMILES for methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(CCC(=O)OC)cc2OCCN(CC)CC)c1.

What is the InChIKey of methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate?

The InChIKey is KYWATFNUKONQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O4/c1-6-9-10-11-12-20-32-31(36)33(4)27-15-13-14-26(24-27)28-18-16-25(17-19-30(35)37-5)23-29(28)38-22-21-34(7-2)8-3/h13-16,18,23-24H,6-12,17,19-22H2,1-5H3,(H,32,36).

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

methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate has a molecular weight of 525.73 g/mol, XLogP of 6.30, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[2-(diethylamino)ethoxy]-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 67272954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).