1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol

C21H31N5O5 — CID 46014617

About 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol

1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 46014617) has the molecular formula C21H31N5O5 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
• PubChem CID: 46014617
• Molecular Formula: C21H31N5O5
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.23
• IUPAC Name: 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol
• SMILES: CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CC(O)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O5/c1-16(2)13-25(15-19(27)14-24-9-11-30-12-10-24)8-7-20-22-21(23-31-20)17-3-5-18(6-4-17)26(28)29/h3-6,16,19,27H,7-15H2,1-2H3
• InChIKey: XVZVGNPJLULGRX-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 118.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?

The IUPAC name of 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol (CID 46014617) is 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol.

What is the SMILES notation for 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?

The canonical SMILES for 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol is CC(C)CN(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)CC(O)CN1CCOCC1.

What is the InChIKey of 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?

The InChIKey is XVZVGNPJLULGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5/c1-16(2)13-25(15-19(27)14-24-9-11-30-12-10-24)8-7-20-22-21(23-31-20)17-3-5-18(6-4-17)26(28)29/h3-6,16,19,27H,7-15H2,1-2H3.

What are the key properties of 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol?

1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 433.51 g/mol, XLogP of 1.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methylpropyl-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 46014617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).