N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide

C22H17Cl3N2O2 — CID 19061054

About N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide

N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (PubChem CID 19061054) has the molecular formula C22H17Cl3N2O2 and a molecular weight of 447.75 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
• PubChem CID: 19061054
• Molecular Formula: C22H17Cl3N2O2
• Molecular Weight: 447.75 g/mol
• Exact Mass: 446.04
• IUPAC Name: N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H17Cl3N2O2/c1-14-4-2-3-5-18(14)22(28)27-26-12-16-11-17(23)7-9-21(16)29-13-15-6-8-19(24)20(25)10-15/h2-12H,13H2,1H3,(H,27,28)/b26-12+
• InChIKey: DVQDGWKKBHCLKI-RPPGKUMJSA-N
• XLogP: 6.30
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.75
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?

The IUPAC name of N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide (CID 19061054) is N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide.

What is the SMILES notation for N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?

The canonical SMILES for N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is Cc1ccccc1C(=O)N/N=C/c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?

The InChIKey is DVQDGWKKBHCLKI-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H17Cl3N2O2/c1-14-4-2-3-5-18(14)22(28)27-26-12-16-11-17(23)7-9-21(16)29-13-15-6-8-19(24)20(25)10-15/h2-12H,13H2,1H3,(H,27,28)/b26-12+.

What are the key properties of N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide?

N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide has a molecular weight of 447.75 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide is sourced from PubChem (CID 19061054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).