[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C18H19N3O6 — CID 7262441

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6/c1-3-26-16-7-5-4-6-14(16)20-17(22)11-27-18(23)12-8-9-13(19-2)15(10-12)21(24)25/h4-10,19H,3,11H2,1-2H3,(H,20,22)
InChIKeyRRODPMSXVNJBEK-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.83
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262441) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262441
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6/c1-3-26-16-7-5-4-6-14(16)20-17(22)11-27-18(23)12-8-9-13(19-2)15(10-12)21(24)25/h4-10,19H,3,11H2,1-2H3,(H,20,22)
InChIKeyRRODPMSXVNJBEK-UHFFFAOYSA-N
XLogP2.83
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethoxy-4-methoxybenzoate
CID 7558731
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561767
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650999
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 42981020
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262441) is [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CCOc1ccccc1NC(=O)COC(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is RRODPMSXVNJBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-3-26-16-7-5-4-6-14(16)20-17(22)11-27-18(23)12-8-9-13(19-2)15(10-12)21(24)25/h4-10,19H,3,11H2,1-2H3,(H,20,22).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 373.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).