(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide

C16H16N2O4 — CID 2632168

IUPAC(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-11-3-5-13(6-4-11)17-16(19)12(2)22-15-9-7-14(8-10-15)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyNGLSSNLOBIDPIM-LBPRGKRZSA-N
MW300.31 g/mol
LogP3.31
Rot. Bonds5

About (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide

(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide (PubChem CID 2632168) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
PubChem CID2632168
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-11-3-5-13(6-4-11)17-16(19)12(2)22-15-9-7-14(8-10-15)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1
InChIKeyNGLSSNLOBIDPIM-LBPRGKRZSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.31
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-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898
2-(4-nitrophenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 4951220
N-[4-(diethylamino)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951209
2-(4-methylphenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 51222088
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
2-(4-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 4943921
(2R)-2-(2,6-dimethylphenoxy)-N-(4-nitrophenyl)propanamide
CID 9297382
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide (CID 2632168) is (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide is Cc1ccc(NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide?
The InChIKey is NGLSSNLOBIDPIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-3-5-13(6-4-11)17-16(19)12(2)22-15-9-7-14(8-10-15)18(20)21/h3-10,12H,1-2H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide?
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide has a molecular weight of 300.31 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide is sourced from PubChem (CID 2632168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).