N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

C27H27ClN4O6 — CID 126170410

About N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide

N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 126170410) has the molecular formula C27H27ClN4O6 and a molecular weight of 538.99 g/mol. Its IUPAC name is N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• PubChem CID: 126170410
• Molecular Formula: C27H27ClN4O6
• Molecular Weight: 538.99 g/mol
• Exact Mass: 538.16
• IUPAC Name: N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
• SMILES: COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccccc3Cl)c2)cc1OC
• InChI: InChI=1S/C27H27ClN4O6/c1-36-23-11-10-18(15-24(23)37-2)12-13-29-26(34)27(35)32-30-16-19-6-5-7-20(14-19)38-17-25(33)31-22-9-4-3-8-21(22)28/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-16-
• InChIKey: CTJQOWBRMJSQML-UHBFCERESA-N
• XLogP: 3.18
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The IUPAC name of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 126170410) is N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccccc3Cl)c2)cc1OC.

What is the InChIKey of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

The InChIKey is CTJQOWBRMJSQML-UHBFCERESA-N. The full InChI is InChI=1S/C27H27ClN4O6/c1-36-23-11-10-18(15-24(23)37-2)12-13-29-26(34)27(35)32-30-16-19-6-5-7-20(14-19)38-17-25(33)31-22-9-4-3-8-21(22)28/h3-11,14-16H,12-13,17H2,1-2H3,(H,29,34)(H,31,33)(H,32,35)/b30-16-.

What are the key properties of N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?

N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 538.99 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 126170410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).