N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide

C26H25ClN4O6 — CID 3933311

About N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide

N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide (PubChem CID 3933311) has the molecular formula C26H25ClN4O6 and a molecular weight of 524.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
• PubChem CID: 3933311
• Molecular Formula: C26H25ClN4O6
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.15
• IUPAC Name: N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C26H25ClN4O6/c1-17-8-9-20(13-21(17)27)29-25(32)10-11-26(33)30-28-15-19-12-23(36-2)24(14-22(19)31(34)35)37-16-18-6-4-3-5-7-18/h3-9,12-15H,10-11,16H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: ZVIZVHKHXRLRNT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	5.01
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 N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide (CID 3933311) is N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?

The InChIKey is ZVIZVHKHXRLRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O6/c1-17-8-9-20(13-21(17)27)29-25(32)10-11-26(33)30-28-15-19-12-23(36-2)24(14-22(19)31(34)35)37-16-18-6-4-3-5-7-18/h3-9,12-15H,10-11,16H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide?

N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 524.96 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-N'-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3933311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).