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

C20H21BrClN5O4 — CID 66535235

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

4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 66535235) has the molecular formula C20H21BrClN5O4 and a molecular weight of 510.78 g/mol. Its IUPAC name is 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 66535235
• Molecular Formula: C20H21BrClN5O4
• Molecular Weight: 510.78 g/mol
• Exact Mass: 509.05
• IUPAC Name: 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: COc1cc(CNCCNC(=O)c2nonc2N)c(Br)cc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C20H21BrClN5O4/c1-29-16-8-13(10-24-5-6-25-20(28)18-19(23)27-31-26-18)15(21)9-17(16)30-11-12-3-2-4-14(22)7-12/h2-4,7-9,24H,5-6,10-11H2,1H3,(H2,23,27)(H,25,28)
• InChIKey: WSCAXYYRAXPABV-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 124.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.78
LogP ≤ 5	3.17
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-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 66535235) is 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is COc1cc(CNCCNC(=O)c2nonc2N)c(Br)cc1OCc1cccc(Cl)c1.

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

The InChIKey is WSCAXYYRAXPABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN5O4/c1-29-16-8-13(10-24-5-6-25-20(28)18-19(23)27-31-26-18)15(21)9-17(16)30-11-12-3-2-4-14(22)7-12/h2-4,7-9,24H,5-6,10-11H2,1H3,(H2,23,27)(H,25,28).

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

4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 510.78 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 66535235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).