methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate

C17H17N3O5 — CID 24662260

IUPACmethyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H17N3O5/c1-11-9-12(17(22)25-2)3-8-15(11)18-10-16(21)19-13-4-6-14(7-5-13)20(23)24/h3-9,18H,10H2,1-2H3,(H,19,21)
InChIKeyQYNRSUVRIJRHQQ-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.74
Rot. Bonds6

About methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate

methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate (PubChem CID 24662260) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
PubChem CID24662260
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Namemethyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C17H17N3O5/c1-11-9-12(17(22)25-2)3-8-15(11)18-10-16(21)19-13-4-6-14(7-5-13)20(23)24/h3-9,18H,10H2,1-2H3,(H,19,21)
InChIKeyQYNRSUVRIJRHQQ-UHFFFAOYSA-N
XLogP2.74
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-fluoro-2-methylanilino)-N-(4-nitrophenyl)acetamide
CID 9106237
methyl 4-[[2-(3-ethylanilino)-2-oxoethyl]amino]-3-methylbenzoate
CID 24662266
N-(2,4-dimethylphenyl)-2-(4-nitroanilino)acetamide
CID 9082075
methyl 4-[[2-(2-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406620
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
2-(4-chloro-2-fluoroanilino)-N-(4-nitrophenyl)acetamide
CID 9099675
N-(2-methoxyphenyl)-4-[[2-(2-methyl-5-nitroanilino)acetyl]amino]benzamide
CID 18266904
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
2-(2,4-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9081065
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate (CID 24662260) is methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is QYNRSUVRIJRHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-11-9-12(17(22)25-2)3-8-15(11)18-10-16(21)19-13-4-6-14(7-5-13)20(23)24/h3-9,18H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate?
methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 343.34 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 24662260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).