N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide

C20H20BrCl2N3O4 — CID 17096580

About N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide

N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 17096580) has the molecular formula C20H20BrCl2N3O4 and a molecular weight of 517.21 g/mol. Its IUPAC name is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide
• PubChem CID: 17096580
• Molecular Formula: C20H20BrCl2N3O4
• Molecular Weight: 517.21 g/mol
• Exact Mass: 515.00
• IUPAC Name: N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Br)cc1
• InChI: InChI=1S/C20H20BrCl2N3O4/c1-11(2)7-17(27)24-14-5-3-12(4-6-14)20(29)26-25-18(28)10-30-19-15(21)8-13(22)9-16(19)23/h3-6,8-9,11H,7,10H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)
• InChIKey: RWVKAHQNPLVJMI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.21
LogP ≤ 5	4.58
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-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide?

The IUPAC name of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide (CID 17096580) is N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide.

What is the SMILES notation for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide?

The canonical SMILES for N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=O)COc2c(Cl)cc(Cl)cc2Br)cc1.

What is the InChIKey of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide?

The InChIKey is RWVKAHQNPLVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3O4/c1-11(2)7-17(27)24-14-5-3-12(4-6-14)20(29)26-25-18(28)10-30-19-15(21)8-13(22)9-16(19)23/h3-6,8-9,11H,7,10H2,1-2H3,(H,24,27)(H,25,28)(H,26,29).

What are the key properties of N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide?

N-[4-[[[2-(2-bromo-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 517.21 g/mol, XLogP of 4.58, 7 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-4,6-dichlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 17096580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).