3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide

C28H32N6O3 — CID 59108378

About 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide (PubChem CID 59108378) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
• PubChem CID: 59108378
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(/C(N)=N/O)c2)c(NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1
• InChI: InChI=1S/C28H32N6O3/c1-19-7-12-24(30-28(36)22-6-3-5-21(18-22)26(29)32-37)25(17-19)31-27(35)20-8-10-23(11-9-20)34-14-4-13-33(2)15-16-34/h3,5-12,17-18,37H,4,13-16H2,1-2H3,(H2,29,32)(H,30,36)(H,31,35)
• InChIKey: SUOXCESDUOGXSV-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 123.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide?

The IUPAC name of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide (CID 59108378) is 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide.

What is the SMILES notation for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide?

The canonical SMILES for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(/C(N)=N/O)c2)c(NC(=O)c2ccc(N3CCCN(C)CC3)cc2)c1.

What is the InChIKey of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide?

The InChIKey is SUOXCESDUOGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-7-12-24(30-28(36)22-6-3-5-21(18-22)26(29)32-37)25(17-19)31-27(35)20-8-10-23(11-9-20)34-14-4-13-33(2)15-16-34/h3,5-12,17-18,37H,4,13-16H2,1-2H3,(H2,29,32)(H,30,36)(H,31,35).

What are the key properties of 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide?

3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide has a molecular weight of 500.60 g/mol, XLogP of 3.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-methyl-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl]benzamide is sourced from PubChem (CID 59108378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).