N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

C29H31FN4O6 — CID 3430151

About N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (PubChem CID 3430151) has the molecular formula C29H31FN4O6 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
• PubChem CID: 3430151
• Molecular Formula: C29H31FN4O6
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
• SMILES: CCOc1cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C29H31FN4O6/c1-4-39-26-15-21(11-14-25(26)40-18-28(36)33-24-8-6-5-7-23(24)30)17-31-34-29(37)19(2)32-27(35)16-20-9-12-22(38-3)13-10-20/h5-15,17,19H,4,16,18H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)
• InChIKey: KEERNYSEPPZEOZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?

The IUPAC name of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (CID 3430151) is N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

What is the SMILES notation for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?

The canonical SMILES for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is CCOc1cc(C=NNC(=O)C(C)NC(=O)Cc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccccc1F.

What is the InChIKey of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?

The InChIKey is KEERNYSEPPZEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O6/c1-4-39-26-15-21(11-14-25(26)40-18-28(36)33-24-8-6-5-7-23(24)30)17-31-34-29(37)19(2)32-27(35)16-20-9-12-22(38-3)13-10-20/h5-15,17,19H,4,16,18H2,1-3H3,(H,32,35)(H,33,36)(H,34,37).

What are the key properties of N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?

N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide has a molecular weight of 550.59 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 3430151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).