N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide

C23H18Cl2N4O4 — CID 6307189

About N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide

N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide (PubChem CID 6307189) has the molecular formula C23H18Cl2N4O4 and a molecular weight of 485.33 g/mol. Its IUPAC name is N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
• PubChem CID: 6307189
• Molecular Formula: C23H18Cl2N4O4
• Molecular Weight: 485.33 g/mol
• Exact Mass: 484.07
• IUPAC Name: N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide
• SMILES: C/C(=N/NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C23H18Cl2N4O4/c1-13-10-16(6-9-21(13)29(32)33)22(30)28-27-14(2)15-4-3-5-18(11-15)26-23(31)19-8-7-17(24)12-20(19)25/h3-12H,1-2H3,(H,26,31)(H,28,30)/b27-14-
• InChIKey: HEFTZYFCZUMYHS-VYYCAZPPSA-N
• XLogP: 5.62
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.33
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?

The IUPAC name of N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide (CID 6307189) is N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide.

What is the SMILES notation for N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?

The canonical SMILES for N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide is C/C(=N/NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?

The InChIKey is HEFTZYFCZUMYHS-VYYCAZPPSA-N. The full InChI is InChI=1S/C23H18Cl2N4O4/c1-13-10-16(6-9-21(13)29(32)33)22(30)28-27-14(2)15-4-3-5-18(11-15)26-23(31)19-8-7-17(24)12-20(19)25/h3-12H,1-2H3,(H,26,31)(H,28,30)/b27-14-.

What are the key properties of N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide?

N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide has a molecular weight of 485.33 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-[3-[(2,4-dichlorobenzoyl)amino]phenyl]ethylideneamino]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 6307189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).