N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

C33H37FN4O6 — CID 3985151

About N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide

N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (PubChem CID 3985151) has the molecular formula C33H37FN4O6 and a molecular weight of 604.68 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

Molecular Properties

• Compound Name: N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• PubChem CID: 3985151
• Molecular Formula: C33H37FN4O6
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.27
• IUPAC Name: N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
• SMILES: C=CCc1cc(C=NNC(=O)C(C(=O)Nc2ccc(OC)cc2)C(C)C)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C33H37FN4O6/c1-6-8-23-17-22(18-28(43-7-2)31(23)44-20-29(39)36-25-11-9-24(34)10-12-25)19-35-38-33(41)30(21(3)4)32(40)37-26-13-15-27(42-5)16-14-26/h6,9-19,21,30H,1,7-8,20H2,2-5H3,(H,36,39)(H,37,40)(H,38,41)
• InChIKey: IDWPWGUPTABALS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The IUPAC name of N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide (CID 3985151) is N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide.

What is the SMILES notation for N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The canonical SMILES for N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is C=CCc1cc(C=NNC(=O)C(C(=O)Nc2ccc(OC)cc2)C(C)C)cc(OCC)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

The InChIKey is IDWPWGUPTABALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O6/c1-6-8-23-17-22(18-28(43-7-2)31(23)44-20-29(39)36-25-11-9-24(34)10-12-25)19-35-38-33(41)30(21(3)4)32(40)37-26-13-15-27(42-5)16-14-26/h6,9-19,21,30H,1,7-8,20H2,2-5H3,(H,36,39)(H,37,40)(H,38,41).

What are the key properties of N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide?

N-[[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide has a molecular weight of 604.68 g/mol, XLogP of 5.34, 15 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-(4-fluoroanilino)-2-oxoethoxy]-5-prop-2-enylphenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide is sourced from PubChem (CID 3985151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).