4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C19H18BrCl2N5O3 — CID 4718519

About 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 4718519) has the molecular formula C19H18BrCl2N5O3 and a molecular weight of 515.20 g/mol. Its IUPAC name is 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 4718519
• Molecular Formula: C19H18BrCl2N5O3
• Molecular Weight: 515.20 g/mol
• Exact Mass: 513.00
• IUPAC Name: 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H18BrCl2N5O3/c20-13-2-4-16(29-10-11-1-3-14(21)8-15(11)22)12(7-13)9-24-5-6-25-19(28)17-18(23)27-30-26-17/h1-4,7-8,24H,5-6,9-10H2,(H2,23,27)(H,25,28)
• InChIKey: QFXNHEJYRCGNLV-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 115.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.20
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 4718519) is 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is QFXNHEJYRCGNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2N5O3/c20-13-2-4-16(29-10-11-1-3-14(21)8-15(11)22)12(7-13)9-24-5-6-25-19(28)17-18(23)27-30-26-17/h1-4,7-8,24H,5-6,9-10H2,(H2,23,27)(H,25,28).

What are the key properties of 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 515.20 g/mol, XLogP of 3.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 4718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).