N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide

C30H29N5O6 — CID 23283259

About N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide

N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide (PubChem CID 23283259) has the molecular formula C30H29N5O6 and a molecular weight of 555.59 g/mol. Its IUPAC name is N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
• PubChem CID: 23283259
• Molecular Formula: C30H29N5O6
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.21
• IUPAC Name: N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
• SMILES: COc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H29N5O6/c1-40-27-17-23(11-16-26(27)41-19-21-7-14-25(15-8-21)35(38)39)28(30(36)32-18-20-5-3-2-4-6-20)33-24-12-9-22(10-13-24)29(31)34-37/h2-17,28,33,37H,18-19H2,1H3,(H2,31,34)(H,32,36)
• InChIKey: WPIHMHNKFRERKB-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 161.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?

The IUPAC name of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide (CID 23283259) is N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide is COc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?

The InChIKey is WPIHMHNKFRERKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O6/c1-40-27-17-23(11-16-26(27)41-19-21-7-14-25(15-8-21)35(38)39)28(30(36)32-18-20-5-3-2-4-6-20)33-24-12-9-22(10-13-24)29(31)34-37/h2-17,28,33,37H,18-19H2,1H3,(H2,31,34)(H,32,36).

What are the key properties of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?

N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide has a molecular weight of 555.59 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 23283259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).