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

C13H17N5O3 — CID 106424261

IUPAC1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCc2noc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O3/c1-3-14-10-6-11(8-12(7-10)18(19)20)15-5-4-13-16-9(2)21-17-13/h6-8,14-15H,3-5H2,1-2H3
InChIKeyUFKWWYHOZXDITL-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.37
Rot. Bonds7

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

1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine (PubChem CID 106424261) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
PubChem CID106424261
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCc2noc(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O3/c1-3-14-10-6-11(8-12(7-10)18(19)20)15-5-4-13-16-9(2)21-17-13/h6-8,14-15H,3-5H2,1-2H3
InChIKeyUFKWWYHOZXDITL-UHFFFAOYSA-N
XLogP2.37
TPSA106.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.37
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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Related Compounds

2-(5-methyl-1H-tetrazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 699587
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline
CID 84587001
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-3-phenylurea
CID 53566494
3,4-difluoro-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 71852681
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,4-difluoroaniline
CID 84587294
3-[2-(5-Methyl-1,2,4-oxadiazol-3-YL)ethyl]-1-phenylurea
CID 91917568
N-((3-methyl-1,2,4-oxadiazol-5-yl)methyl)aniline
CID 56828244
2-{3-[2-(Phenylamino)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
CID 3471859
1-(4-Ethylphenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-YL)ethyl]urea
CID 91907166
5-[3-(methylamino)propyl]-N-phenyl-1,2,4-oxadiazol-3-amine
CID 14257833
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-phenylacetamide
CID 13380564
N-(2,4-difluorophenyl)-2-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]amino]acetamide
CID 75457146

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine (CID 106424261) is 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine is CCNc1cc(NCCc2noc(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is UFKWWYHOZXDITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-3-14-10-6-11(8-12(7-10)18(19)20)15-5-4-13-16-9(2)21-17-13/h6-8,14-15H,3-5H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 291.31 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).