N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C17H16N4O3 — CID 47046033

IUPACN-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-2-20(14-8-4-3-5-9-14)12-16-18-17(19-24-16)13-7-6-10-15(11-13)21(22)23/h3-11H,2,12H2,1H3
InChIKeyMUSYGICPESBCKL-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.67
Rot. Bonds6

About N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline

N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 47046033) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID47046033
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCCN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-2-20(14-8-4-3-5-9-14)12-16-18-17(19-24-16)13-7-6-10-15(11-13)21(22)23/h3-11H,2,12H2,1H3
InChIKeyMUSYGICPESBCKL-UHFFFAOYSA-N
XLogP3.67
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
ethyl 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474664
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylpropanamide
CID 83281923
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715
N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874507
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
CID 97089173
5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
N-butan-2-yl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenylpropanamide
CID 83281472
N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-phenyl-N-propylprop-2-enamide
CID 171136530

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 47046033) is N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is CCN(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)c1ccccc1.
What is the InChIKey of N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is MUSYGICPESBCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-20(14-8-4-3-5-9-14)12-16-18-17(19-24-16)13-7-6-10-15(11-13)21(22)23/h3-11H,2,12H2,1H3.
What are the key properties of N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 324.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 47046033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).