2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate

C19H20N2O5 — CID 4946731

IUPAC2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
SMILESCc1c(NC(=O)CCC(=O)OCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-14-16(8-5-9-17(14)21(24)25)20-18(22)10-11-19(23)26-13-12-15-6-3-2-4-7-15/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyWPJWPOPMCGGJEV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.41
Rot. Bonds8

About 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate

2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate (PubChem CID 4946731) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
PubChem CID4946731
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate
SMILESCc1c(NC(=O)CCC(=O)OCCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-14-16(8-5-9-17(14)21(24)25)20-18(22)10-11-19(23)26-13-12-15-6-3-2-4-7-15/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeyWPJWPOPMCGGJEV-UHFFFAOYSA-N
XLogP3.41
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2162828
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31655035
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate?
The IUPAC name of 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate (CID 4946731) is 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate?
The canonical SMILES for 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate is Cc1c(NC(=O)CCC(=O)OCCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate?
The InChIKey is WPJWPOPMCGGJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-14-16(8-5-9-17(14)21(24)25)20-18(22)10-11-19(23)26-13-12-15-6-3-2-4-7-15/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate?
2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate has a molecular weight of 356.38 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2-methyl-3-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 4946731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).