N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C27H27ClN4O5 — CID 126277661

About N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126277661) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126277661
• Molecular Formula: C27H27ClN4O5
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.17
• IUPAC Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1
• InChI: InChI=1S/C27H27ClN4O5/c1-3-14-36-22-12-8-20(9-13-22)31-26(34)27(35)32-29-16-19-5-10-23(11-6-19)37-17-25(33)30-21-7-4-18(2)24(28)15-21/h4-13,15-16H,3,14,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-
• InChIKey: LOHRFEXRDWSKOQ-MWLSYYOVSA-N
• XLogP: 4.54
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126277661) is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The InChIKey is LOHRFEXRDWSKOQ-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c1-3-14-36-22-12-8-20(9-13-22)31-26(34)27(35)32-29-16-19-5-10-23(11-6-19)37-17-25(33)30-21-7-4-18(2)24(28)15-21/h4-13,15-16H,3,14,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-.

What are the key properties of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 522.99 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126277661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).