2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

C22H20BrCl2N3O3 — CID 19603254

About 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 19603254) has the molecular formula C22H20BrCl2N3O3 and a molecular weight of 525.23 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
• PubChem CID: 19603254
• Molecular Formula: C22H20BrCl2N3O3
• Molecular Weight: 525.23 g/mol
• Exact Mass: 523.01
• IUPAC Name: 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CBr)c3Cl)c2n1
• InChI: InChI=1S/C22H20BrCl2N3O3/c1-13-6-7-14-4-3-5-18(22(14)27-13)31-12-15-16(24)8-9-17(21(15)25)28(2)20(30)11-26-19(29)10-23/h3-9H,10-12H2,1-2H3,(H,26,29)
• InChIKey: MBAGYWDANJNYCS-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.23
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?

The IUPAC name of 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide (CID 19603254) is 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide.

What is the SMILES notation for 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?

The canonical SMILES for 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)CBr)c3Cl)c2n1.

What is the InChIKey of 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?

The InChIKey is MBAGYWDANJNYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2N3O3/c1-13-6-7-14-4-3-5-18(22(14)27-13)31-12-15-16(24)8-9-17(21(15)25)28(2)20(30)11-26-19(29)10-23/h3-9H,10-12H2,1-2H3,(H,26,29).

What are the key properties of 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide?

2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 525.23 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromoacetyl)amino]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 19603254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).