3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

C31H46N2O4 — CID 11511822

About 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 11511822) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
• PubChem CID: 11511822
• Molecular Formula: C31H46N2O4
• Molecular Weight: 510.72 g/mol
• Exact Mass: 510.35
• IUPAC Name: 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid
• SMILES: CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2OCCN(CC)CC)c1
• InChI: InChI=1S/C31H46N2O4/c1-5-8-9-10-11-15-30(34)32(4)24-26-13-12-14-27(22-26)28-18-16-25(17-19-31(35)36)23-29(28)37-21-20-33(6-2)7-3/h12-14,16,18,22-23H,5-11,15,17,19-21,24H2,1-4H3,(H,35,36)
• InChIKey: AZAYCITYYOEUEK-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.72
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
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 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 11511822) is 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is CCCCCCCC(=O)N(C)Cc1cccc(-c2ccc(CCC(=O)O)cc2OCCN(CC)CC)c1.

What is the InChIKey of 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid?

The InChIKey is AZAYCITYYOEUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-5-8-9-10-11-15-30(34)32(4)24-26-13-12-14-27(22-26)28-18-16-25(17-19-31(35)36)23-29(28)37-21-20-33(6-2)7-3/h12-14,16,18,22-23H,5-11,15,17,19-21,24H2,1-4H3,(H,35,36).

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

3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 510.72 g/mol, XLogP of 6.41, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(diethylamino)ethoxy]-4-[3-[[methyl(octanoyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).