N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

C27H27ClN4O4 — CID 3928774

About N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide

N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 3928774) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 3928774
• Molecular Formula: C27H27ClN4O4
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.17
• IUPAC Name: N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
• SMILES: Cc1cc(C)c(NC(=O)COc2ccccc2C=NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1
• InChI: InChI=1S/C27H27ClN4O4/c1-16-11-18(3)25(19(4)12-16)31-24(33)15-36-23-8-6-5-7-20(23)14-29-32-27(35)26(34)30-21-10-9-17(2)22(28)13-21/h5-14H,15H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)
• InChIKey: JMQIFFLVLSCJRU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide (CID 3928774) is N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is Cc1cc(C)c(NC(=O)COc2ccccc2C=NNC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c(C)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is JMQIFFLVLSCJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-16-11-18(3)25(19(4)12-16)31-24(33)15-36-23-8-6-5-7-20(23)14-29-32-27(35)26(34)30-21-10-9-17(2)22(28)13-21/h5-14H,15H2,1-4H3,(H,30,34)(H,31,33)(H,32,35).

What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide?

N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 506.99 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-N'-[[2-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3928774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).