2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide

C18H20N2O4 — CID 918526

IUPAC2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)19-15-5-4-6-16(11-15)20(22)23/h4-11,13H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyIAUBDTWVTAYECT-ZDUSSCGKSA-N
MW328.37 g/mol
LogP4.13
Rot. Bonds7

About 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide

2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide (PubChem CID 918526) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
PubChem CID918526
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)19-15-5-4-6-16(11-15)20(22)23/h4-11,13H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyIAUBDTWVTAYECT-ZDUSSCGKSA-N
XLogP4.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.13
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

[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
2-(4-methoxyphenoxy)-N-(3-nitrophenyl)acetamide
CID 690203
1-(3-nitrophenyl)-3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]urea
CID 18871027
2-(4-butan-2-ylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4959294
[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl] acetate
CID 17341802
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-butan-2-yl-3-[[2-(4-nitrophenoxy)acetyl]amino]benzamide
CID 17198813
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
N-(3-methylphenyl)-2-(4-nitrophenoxy)acetamide
CID 877748
N-[4-[(2R)-butan-2-yl]phenyl]-2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931927
N-[3-[[2-(4-butan-2-ylphenoxy)acetyl]amino]phenyl]-4-tert-butylbenzamide
CID 23095230

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide (CID 918526) is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide is CC[C@H](C)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide?
The InChIKey is IAUBDTWVTAYECT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-3-13(2)14-7-9-17(10-8-14)24-12-18(21)19-15-5-4-6-16(11-15)20(22)23/h4-11,13H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide?
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide has a molecular weight of 328.37 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 918526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).