[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate

C17H17N3O6 — CID 55420626

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C17H17N3O6/c1-10(16(21)19-11-3-6-13(25-2)7-4-11)26-17(22)14-8-5-12(20(23)24)9-15(14)18/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyLYBZCLOIYUQVQH-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.37
Rot. Bonds6

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate (PubChem CID 55420626) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
PubChem CID55420626
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C17H17N3O6/c1-10(16(21)19-11-3-6-13(25-2)7-4-11)26-17(22)14-8-5-12(20(23)24)9-15(14)18/h3-10H,18H2,1-2H3,(H,19,21)
InChIKeyLYBZCLOIYUQVQH-UHFFFAOYSA-N
XLogP2.37
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 41095814
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795157
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 7148999
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100370
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718489
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718488
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
[1-(4-nitroanilino)-1-oxopropan-2-yl] 6-methoxy-1H-indole-2-carboxylate
CID 55547042
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718417

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate (CID 55420626) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate is COc1ccc(NC(=O)C(C)OC(=O)c2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
The InChIKey is LYBZCLOIYUQVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-10(16(21)19-11-3-6-13(25-2)7-4-11)26-17(22)14-8-5-12(20(23)24)9-15(14)18/h3-10H,18H2,1-2H3,(H,19,21).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate has a molecular weight of 359.34 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 55420626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).