(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid

C25H33N3O4 — CID 68957109

About (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid

(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68957109) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
• PubChem CID: 68957109
• Molecular Formula: C25H33N3O4
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.25
• IUPAC Name: (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid
• SMILES: CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cn2)c1
• InChI: InChI=1S/C25H33N3O4/c1-4-6-7-8-9-15-26-25(31)28(3)21-12-10-11-20(17-21)22-14-13-19(18-27-22)16-23(24(29)30)32-5-2/h10-14,16-18H,4-9,15H2,1-3H3,(H,26,31)(H,29,30)/b23-16+
• InChIKey: SGMLWSLIHQOJAU-XQNSMLJCSA-N
• XLogP: 5.33
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid?

The IUPAC name of (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid (CID 68957109) is (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid?

The canonical SMILES for (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid is CCCCCCCNC(=O)N(C)c1cccc(-c2ccc(/C=C(/OCC)C(=O)O)cn2)c1.

What is the InChIKey of (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid?

The InChIKey is SGMLWSLIHQOJAU-XQNSMLJCSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-6-7-8-9-15-26-25(31)28(3)21-12-10-11-20(17-21)22-14-13-19(18-27-22)16-23(24(29)30)32-5-2/h10-14,16-18H,4-9,15H2,1-3H3,(H,26,31)(H,29,30)/b23-16+.

What are the key properties of (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid?

(E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-ethoxy-3-[6-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68957109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).