[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C18H19N3O7 — CID 7752027

IUPAC[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C18H19N3O7/c1-19-14-6-4-11(21(24)25)8-13(14)18(23)28-10-17(22)20-15-7-5-12(26-2)9-16(15)27-3/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyDWLXSZRTLFXMKS-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.45
Rot. Bonds8

About [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752027) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752027
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(OC)cc1OC
InChIInChI=1S/C18H19N3O7/c1-19-14-6-4-11(21(24)25)8-13(14)18(23)28-10-17(22)20-15-7-5-12(26-2)9-16(15)27-3/h4-9,19H,10H2,1-3H3,(H,20,22)
InChIKeyDWLXSZRTLFXMKS-UHFFFAOYSA-N
XLogP2.45
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587008
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676420
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419536
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7490761
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 7759460
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776690

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752027) is [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)Nc1ccc(OC)cc1OC.
What is the InChIKey of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is DWLXSZRTLFXMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7/c1-19-14-6-4-11(21(24)25)8-13(14)18(23)28-10-17(22)20-15-7-5-12(26-2)9-16(15)27-3/h4-9,19H,10H2,1-3H3,(H,20,22).
What are the key properties of [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 389.36 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).