4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline

C18H18N4O3 — CID 46265022

IUPAC4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
SMILESCCc1noc(-c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H18N4O3/c1-2-17-20-18(25-21-17)14-8-9-15(16(12-14)22(23)24)19-11-10-13-6-4-3-5-7-13/h3-9,12,19H,2,10-11H2,1H3
InChIKeyMOWMMSFPFLJAMC-UHFFFAOYSA-N
MW338.37 g/mol
LogP3.86
Rot. Bonds7

About 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 46265022) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
PubChem CID46265022
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
SMILESCCc1noc(-c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H18N4O3/c1-2-17-20-18(25-21-17)14-8-9-15(16(12-14)22(23)24)19-11-10-13-6-4-3-5-7-13/h3-9,12,19H,2,10-11H2,1H3
InChIKeyMOWMMSFPFLJAMC-UHFFFAOYSA-N
XLogP3.86
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
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

N-benzyl-2-nitro-4-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 71689800
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
N-benzyl-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 71689802
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethyl-2-nitroaniline
CID 46265020
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
CID 159365947
4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-propylaniline
CID 46264875
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(pyridin-2-ylmethyl)aniline
CID 46265007
5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-3-propyl-1,2,4-oxadiazole
CID 46265048
(2S)-2-amino-N-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-phenylpropanamide
CID 119317575
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline (CID 46265022) is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline is CCc1noc(-c2ccc(NCCc3ccccc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is MOWMMSFPFLJAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-2-17-20-18(25-21-17)14-8-9-15(16(12-14)22(23)24)19-11-10-13-6-4-3-5-7-13/h3-9,12,19H,2,10-11H2,1H3.
What are the key properties of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline?
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline has a molecular weight of 338.37 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 46265022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).