[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

C19H21N3O7 — CID 42986873

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7/c1-11(18(23)21-15-10-13(27-3)6-8-17(15)28-4)29-19(24)12-5-7-14(20-2)16(9-12)22(25)26/h5-11,20H,1-4H3,(H,21,23)
InChIKeyJRHGWDKFIXLTJG-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.84
Rot. Bonds8

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 42986873) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID42986873
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21N3O7/c1-11(18(23)21-15-10-13(27-3)6-8-17(15)28-4)29-19(24)12-5-7-14(20-2)16(9-12)22(25)26/h5-11,20H,1-4H3,(H,21,23)
InChIKeyJRHGWDKFIXLTJG-UHFFFAOYSA-N
XLogP2.84
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.84
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'}

Analyze [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 46790872
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 8708176
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 42986873) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OC(C)C(=O)Nc2cc(OC)ccc2OC)cc1[N+](=O)[O-].
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is JRHGWDKFIXLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-11(18(23)21-15-10-13(27-3)6-8-17(15)28-4)29-19(24)12-5-7-14(20-2)16(9-12)22(25)26/h5-11,20H,1-4H3,(H,21,23).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 403.39 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 42986873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).