(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate

C19H20N2O5 — CID 3622585

IUPAC(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-13-6-7-17(14(2)10-13)20-18(22)8-9-19(23)26-12-15-4-3-5-16(11-15)21(24)25/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22)
InChIKeyBOWCXPZMDKXKDG-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.67
Rot. Bonds7

About (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate

(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate (PubChem CID 3622585) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
PubChem CID3622585
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate
SMILESCc1ccc(NC(=O)CCC(=O)OCc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C19H20N2O5/c1-13-6-7-17(14(2)10-13)20-18(22)8-9-19(23)26-12-15-4-3-5-16(11-15)21(24)25/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22)
InChIKeyBOWCXPZMDKXKDG-UHFFFAOYSA-N
XLogP3.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.67
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

(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
CID 3905200
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-(2,4-dimethylphenyl)-4-[2-(4-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3505980
N-(2-bromo-4-methylphenyl)-2-(3-nitrophenyl)acetamide
CID 115648809
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147988
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate (CID 3622585) is (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate is Cc1ccc(NC(=O)CCC(=O)OCc2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate?
The InChIKey is BOWCXPZMDKXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13-6-7-17(14(2)10-13)20-18(22)8-9-19(23)26-12-15-4-3-5-16(11-15)21(24)25/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,22).
What are the key properties of (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate?
(3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate has a molecular weight of 356.38 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 4-(2,4-dimethylanilino)-4-oxobutanoate is sourced from PubChem (CID 3622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).