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

C18H19N3O5 — CID 7261163

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-12-7-8-15(16(9-12)21(24)25)19-17(22)11-26-18(23)13-5-4-6-14(10-13)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyAPECPBYYNJVQCA-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.76
Rot. Bonds6

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

[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (PubChem CID 7261163) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
PubChem CID7261163
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(N(C)C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-12-7-8-15(16(9-12)21(24)25)19-17(22)11-26-18(23)13-5-4-6-14(10-13)20(2)3/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyAPECPBYYNJVQCA-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
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-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7500942
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55328105
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7991481
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 35588003
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55466849
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842607
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 41432212
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate (CID 7261163) is [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(N(C)C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
The InChIKey is APECPBYYNJVQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-12-7-8-15(16(9-12)21(24)25)19-17(22)11-26-18(23)13-5-4-6-14(10-13)20(2)3/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate?
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate has a molecular weight of 357.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 7261163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).