N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

C26H25BrClN3O4 — CID 5120298

About N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide

N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (PubChem CID 5120298) has the molecular formula C26H25BrClN3O4 and a molecular weight of 558.86 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
• PubChem CID: 5120298
• Molecular Formula: C26H25BrClN3O4
• Molecular Weight: 558.86 g/mol
• Exact Mass: 557.07
• IUPAC Name: N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(Cl)cc3Br)cc2)cc1
• InChI: InChI=1S/C26H25BrClN3O4/c1-26(2,3)18-8-4-16(5-9-18)24(33)29-20-11-6-17(7-12-20)25(34)31-30-23(32)15-35-22-13-10-19(28)14-21(22)27/h4-14H,15H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
• InChIKey: XFDOPVMVNBEJQB-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.86
LogP ≤ 5	5.49
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-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?

The IUPAC name of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide (CID 5120298) is N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide.

What is the SMILES notation for N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?

The canonical SMILES for N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)COc3ccc(Cl)cc3Br)cc2)cc1.

What is the InChIKey of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?

The InChIKey is XFDOPVMVNBEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O4/c1-26(2,3)18-8-4-16(5-9-18)24(33)29-20-11-6-17(7-12-20)25(34)31-30-23(32)15-35-22-13-10-19(28)14-21(22)27/h4-14H,15H2,1-3H3,(H,29,33)(H,30,32)(H,31,34).

What are the key properties of N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide?

N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide has a molecular weight of 558.86 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 5120298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).