N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C33H32ClN3O6 — CID 126265967

About N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126265967) has the molecular formula C33H32ClN3O6 and a molecular weight of 602.09 g/mol. Its IUPAC name is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• PubChem CID: 126265967
• Molecular Formula: C33H32ClN3O6
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.20
• IUPAC Name: N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H32ClN3O6/c1-3-40-29-19-25(15-16-28(29)42-21-23-11-7-5-8-12-23)33(39)37-35-20-24-17-27(34)32(30(18-24)41-4-2)43-22-31(38)36-26-13-9-6-10-14-26/h5-20H,3-4,21-22H2,1-2H3,(H,36,38)(H,37,39)/b35-20+
• InChIKey: FOWJPXDBEUHNQT-JEPNHJGPSA-N
• XLogP: 6.50
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
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-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126265967) is N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The InChIKey is FOWJPXDBEUHNQT-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H32ClN3O6/c1-3-40-29-19-25(15-16-28(29)42-21-23-11-7-5-8-12-23)33(39)37-35-20-24-17-27(34)32(30(18-24)41-4-2)43-22-31(38)36-26-13-9-6-10-14-26/h5-20H,3-4,21-22H2,1-2H3,(H,36,38)(H,37,39)/b35-20+.

What are the key properties of N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 602.09 g/mol, XLogP of 6.50, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126265967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).