2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide

C32H39N3O5 — CID 144883839

About 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide

2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide (PubChem CID 144883839) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide.

Molecular Properties

• Compound Name: 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
• PubChem CID: 144883839
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide
• SMILES: C=C(NCNC(=O)C(CCCCC)CN(C=O)OCc1ccccc1)c1ccc(-c2cccc(CC(C)=O)c2)o1
• InChI: InChI=1S/C32H39N3O5/c1-4-5-7-14-29(20-35(23-36)39-21-26-11-8-6-9-12-26)32(38)34-22-33-25(3)30-16-17-31(40-30)28-15-10-13-27(19-28)18-24(2)37/h6,8-13,15-17,19,23,29,33H,3-5,7,14,18,20-22H2,1-2H3,(H,34,38)
• InChIKey: WGLMBEKJZPQGLP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide?

The IUPAC name of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide (CID 144883839) is 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide.

What is the SMILES notation for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide?

The canonical SMILES for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide is C=C(NCNC(=O)C(CCCCC)CN(C=O)OCc1ccccc1)c1ccc(-c2cccc(CC(C)=O)c2)o1.

What is the InChIKey of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide?

The InChIKey is WGLMBEKJZPQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-4-5-7-14-29(20-35(23-36)39-21-26-11-8-6-9-12-26)32(38)34-22-33-25(3)30-16-17-31(40-30)28-15-10-13-27(19-28)18-24(2)37/h6,8-13,15-17,19,23,29,33H,3-5,7,14,18,20-22H2,1-2H3,(H,34,38).

What are the key properties of 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide?

2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide has a molecular weight of 545.68 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[formyl(phenylmethoxy)amino]methyl]-N-[[1-[5-[3-(2-oxopropyl)phenyl]furan-2-yl]ethenylamino]methyl]heptanamide is sourced from PubChem (CID 144883839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).