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

C17H22N4O4 — CID 94643599

IUPAC4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
SMILESCCc1noc(CCCC(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H22N4O4/c1-4-15-18-16(25-19-15)9-6-10-17(22)20(3)12(2)13-7-5-8-14(11-13)21(23)24/h5,7-8,11-12H,4,6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyNZLBQAFUQXSCJX-GFCCVEGCSA-N
MW346.39 g/mol
LogP3.08
Rot. Bonds8

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

4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide (PubChem CID 94643599) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
PubChem CID94643599
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
SMILESCCc1noc(CCCC(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C17H22N4O4/c1-4-15-18-16(25-19-15)9-6-10-17(22)20(3)12(2)13-7-5-8-14(11-13)21(23)24/h5,7-8,11-12H,4,6,9-10H2,1-3H3/t12-/m1/s1
InChIKeyNZLBQAFUQXSCJX-GFCCVEGCSA-N
XLogP3.08
TPSA102.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.08
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

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9076794
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]propanamide
CID 27336067
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]acetamide
CID 46449719
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 55877491
3-(benzimidazol-1-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]propanamide
CID 33111074

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The IUPAC name of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide (CID 94643599) is 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The canonical SMILES for 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide is CCc1noc(CCCC(=O)N(C)[C@H](C)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
The InChIKey is NZLBQAFUQXSCJX-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-4-15-18-16(25-19-15)9-6-10-17(22)20(3)12(2)13-7-5-8-14(11-13)21(23)24/h5,7-8,11-12H,4,6,9-10H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide?
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide has a molecular weight of 346.39 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 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)-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 94643599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).