(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide

C17H18N2O4 — CID 7864960

IUPAC(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-13-7-9-14(10-8-13)18-17(20)12(2)23-16-6-4-5-15(11-16)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyXYGBWGJHVGOOEK-LBPRGKRZSA-N
MW314.34 g/mol
LogP3.56
Rot. Bonds6

About (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide

(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide (PubChem CID 7864960) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
PubChem CID7864960
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Oc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-3-13-7-9-14(10-8-13)18-17(20)12(2)23-16-6-4-5-15(11-16)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1
InChIKeyXYGBWGJHVGOOEK-LBPRGKRZSA-N
XLogP3.56
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865185
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
2-(4-ethylphenoxy)-N-(3-nitrophenyl)butanamide
CID 132651293
(2S)-2-(4-ethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 9236398
N-(4-acetamidophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953258
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide (CID 7864960) is (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide is CCc1ccc(NC(=O)[C@H](C)Oc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide?
The InChIKey is XYGBWGJHVGOOEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-3-13-7-9-14(10-8-13)18-17(20)12(2)23-16-6-4-5-15(11-16)19(21)22/h4-12H,3H2,1-2H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide?
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide has a molecular weight of 314.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide is sourced from PubChem (CID 7864960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).