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

C18H19N3O5 — CID 26525465

IUPACmethyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H19N3O5/c1-11-7-8-13(18(23)26-3)9-15(11)20-17(22)10-19-14-5-4-6-16(12(14)2)21(24)25/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyJXOKNDSQOXUBCN-UHFFFAOYSA-N
MW357.37 g/mol
LogP3.05
Rot. Bonds6

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

methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate (PubChem CID 26525465) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
PubChem CID26525465
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CNc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H19N3O5/c1-11-7-8-13(18(23)26-3)9-15(11)20-17(22)10-19-14-5-4-6-16(12(14)2)21(24)25/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyJXOKNDSQOXUBCN-UHFFFAOYSA-N
XLogP3.05
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.05
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-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918
2-(2,4-dimethylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26416516
methyl 4-methyl-3-[(2-nitrobenzoyl)amino]benzoate
CID 7748739
N-(2-ethylphenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 26525537
4-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzamide
CID 37479645
methyl 4-methyl-3-[[2-[methyl-[(2-nitrophenyl)methyl]amino]acetyl]amino]benzoate
CID 46405782
2-(2-methyl-3-nitroanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26525399
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
2-(2-methoxy-5-nitroanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26415999
N-(4-chloro-2-fluorophenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 9102471

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate (CID 26525465) is methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CNc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate?
The InChIKey is JXOKNDSQOXUBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-7-8-13(18(23)26-3)9-15(11)20-17(22)10-19-14-5-4-6-16(12(14)2)21(24)25/h4-9,19H,10H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate has a molecular weight of 357.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-(2-methyl-3-nitroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 26525465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).