3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C26H26ClN5O5 — CID 126069233

About 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 126069233) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• PubChem CID: 126069233
• Molecular Formula: C26H26ClN5O5
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.16
• IUPAC Name: 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
• SMILES: CCN(CC)c1ccc(/C=N\NC(=O)c2cccc(Cl)c2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C26H26ClN5O5/c1-3-31(4-2)22-12-11-19(16-28-30-26(34)18-7-5-8-20(27)13-18)24(15-22)37-17-25(33)29-21-9-6-10-23(14-21)32(35)36/h5-16H,3-4,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16-
• InChIKey: BRZZBQBXUWBZEB-NTFVMDSBSA-N
• XLogP: 4.88
• TPSA: 126.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The IUPAC name of 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 126069233) is 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

What is the SMILES notation for 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The canonical SMILES for 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is CCN(CC)c1ccc(/C=N\NC(=O)c2cccc(Cl)c2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1.

What is the InChIKey of 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

The InChIKey is BRZZBQBXUWBZEB-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-3-31(4-2)22-12-11-19(16-28-30-26(34)18-7-5-8-20(27)13-18)24(15-22)37-17-25(33)29-21-9-6-10-23(14-21)32(35)36/h5-16H,3-4,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16-.

What are the key properties of 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?

3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 523.98 g/mol, XLogP of 4.88, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(Z)-[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126069233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).