N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

C₂₅H₂₄BrN₃O₄ — CID 17355494

About N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide

N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (PubChem CID 17355494) has the molecular formula C₂₅H₂₄BrN₃O₄ and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
• PubChem CID: 17355494
• Molecular Formula: C₂₅H₂₄BrN₃O₄
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.10
• IUPAC Name: N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(OC(C)C)c(Br)c2)cc1
• InChI: InChI=1S/C25H24BrN3O4/c1-15(2)33-22-13-10-18(14-21(22)26)24(31)29-28-23(30)17-8-11-19(12-9-17)27-25(32)20-7-5-4-6-16(20)3/h4-15H,1-3H3,(H,27,32)(H,28,30)(H,29,31)
• InChIKey: TYKFPCVGIZMVBF-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide (CID 17355494) is N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(OC(C)C)c(Br)c2)cc1.

What is the InChIKey of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?

The InChIKey is TYKFPCVGIZMVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O4/c1-15(2)33-22-13-10-18(14-21(22)26)24(31)29-28-23(30)17-8-11-19(12-9-17)27-25(32)20-7-5-4-6-16(20)3/h4-15H,1-3H3,(H,27,32)(H,28,30)(H,29,31).

What are the key properties of N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide?

N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide has a molecular weight of 510.39 g/mol, XLogP of 4.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3-bromo-4-propan-2-yloxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 17355494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17355494 — identifiers, structure, computed properties (public domain)

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