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

C21H23BrClN5O4 — CID 4718502

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

4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 4718502) has the molecular formula C21H23BrClN5O4 and a molecular weight of 524.80 g/mol. Its IUPAC name is 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 4718502
• Molecular Formula: C21H23BrClN5O4
• Molecular Weight: 524.80 g/mol
• Exact Mass: 523.06
• IUPAC Name: 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C21H23BrClN5O4/c1-2-30-17-10-13(11-25-7-8-26-21(29)18-20(24)28-32-27-18)9-15(22)19(17)31-12-14-5-3-4-6-16(14)23/h3-6,9-10,25H,2,7-8,11-12H2,1H3,(H2,24,28)(H,26,29)
• InChIKey: KDTNKFZHIFAQHH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 4718502) is 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is CCOc1cc(CNCCNC(=O)c2nonc2N)cc(Br)c1OCc1ccccc1Cl.

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

The InChIKey is KDTNKFZHIFAQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN5O4/c1-2-30-17-10-13(11-25-7-8-26-21(29)18-20(24)28-32-27-18)9-15(22)19(17)31-12-14-5-3-4-6-16(14)23/h3-6,9-10,25H,2,7-8,11-12H2,1H3,(H2,24,28)(H,26,29).

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

4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 524.80 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 4718502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).