1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol

C17H24N4O4 — CID 24714582

IUPAC1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
SMILESCCCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3
InChIKeyUIJZZNZPDFGOHM-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.09
Rot. Bonds9

About 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol

1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol (PubChem CID 24714582) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol.

Molecular Properties

Compound Name1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
PubChem CID24714582
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
SMILESCCCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3
InChIKeyUIJZZNZPDFGOHM-UHFFFAOYSA-N
XLogP3.09
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The IUPAC name of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol (CID 24714582) is 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol.
What is the SMILES notation for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The canonical SMILES for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol is CCCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C.
What is the InChIKey of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
The InChIKey is UIJZZNZPDFGOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-4-5-14(22)10-18-15(11(2)3)17-19-16(20-25-17)12-6-8-13(9-7-12)21(23)24/h6-9,11,14-15,18,22H,4-5,10H2,1-3H3.
What are the key properties of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol?
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol has a molecular weight of 348.40 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol is sourced from PubChem (CID 24714582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).