(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate

C18H18N2O5 — CID 3905200

IUPAC(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-13-5-2-3-8-16(13)19-17(21)9-10-18(22)25-12-14-6-4-7-15(11-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyVAHPYGPUFXOBDG-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.37
Rot. Bonds7

About (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate

(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate (PubChem CID 3905200) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
PubChem CID3905200
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate
SMILESCc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5/c1-13-5-2-3-8-16(13)19-17(21)9-10-18(22)25-12-14-6-4-7-15(11-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyVAHPYGPUFXOBDG-UHFFFAOYSA-N
XLogP3.37
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.37
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-(2,4-dimethylanilino)-4-oxobutanoate
CID 3622585
(3-nitrophenyl)methyl 4-(2-chloroanilino)-4-oxobutanoate
CID 1310126
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
benzyl 3-(3-nitrophenyl)propanoate
CID 155323351
(3-nitrophenyl)methyl 2-acetamidobenzoate
CID 891381
[4-(4-nitrophenoxy)phenyl]methyl 4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 126179278
2-phenylethyl 4-(2-methoxy-4-nitroanilino)-4-oxobutanoate
CID 54781625
[3-(4-nitrophenoxy)phenyl]methyl 4-(4-nitroanilino)-4-oxobutanoate
CID 126186422
N-(2-methylphenyl)-1-[(3-nitrophenyl)methoxy]-2-oxopyridine-3-carboxamide
CID 110382464
N-(2-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38770498
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
benzhydryl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2940631

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate?
The IUPAC name of (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate (CID 3905200) is (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate?
The canonical SMILES for (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate is Cc1ccccc1NC(=O)CCC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate?
The InChIKey is VAHPYGPUFXOBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13-5-2-3-8-16(13)19-17(21)9-10-18(22)25-12-14-6-4-7-15(11-14)20(23)24/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of (3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate?
(3-nitrophenyl)methyl 4-(2-methylanilino)-4-oxobutanoate has a molecular weight of 342.35 g/mol, XLogP of 3.37, 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-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 3905200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).