N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide

C25H18BrN5O4 — CID 4595859

About N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide (PubChem CID 4595859) has the molecular formula C25H18BrN5O4 and a molecular weight of 532.35 g/mol. Its IUPAC name is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide
• PubChem CID: 4595859
• Molecular Formula: C25H18BrN5O4
• Molecular Weight: 532.35 g/mol
• Exact Mass: 531.05
• IUPAC Name: N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide
• SMILES: O=C(NN=Cc1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C25H18BrN5O4/c26-17-9-11-18(12-10-17)28-23(33)19-6-2-4-8-21(19)30-24(34)25(35)31-27-14-16-13-15-5-1-3-7-20(15)29-22(16)32/h1-14H,(H,28,33)(H,29,32)(H,30,34)(H,31,35)
• InChIKey: NYMAJSOGPZCEFU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 132.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.35
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide?

The IUPAC name of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide (CID 4595859) is N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide.

What is the SMILES notation for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide?

The canonical SMILES for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide is O=C(NN=Cc1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide?

The InChIKey is NYMAJSOGPZCEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O4/c26-17-9-11-18(12-10-17)28-23(33)19-6-2-4-8-21(19)30-24(34)25(35)31-27-14-16-13-15-5-1-3-7-20(15)29-22(16)32/h1-14H,(H,28,33)(H,29,32)(H,30,34)(H,31,35).

What are the key properties of N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide?

N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide has a molecular weight of 532.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-bromophenyl)carbamoyl]phenyl]-N'-[(2-oxo-1H-quinolin-3-yl)methylideneamino]oxamide is sourced from PubChem (CID 4595859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).