[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate

C22H19N3O5 — CID 18100370

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19N3O5/c1-14(30-22(27)18-12-11-16(25(28)29)13-19(18)23)21(26)24-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,23H2,1H3,(H,24,26)
InChIKeyGFZUBYUCKBZUCV-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.03
Rot. Bonds6

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate (PubChem CID 18100370) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
PubChem CID18100370
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate
SMILESCC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19N3O5/c1-14(30-22(27)18-12-11-16(25(28)29)13-19(18)23)21(26)24-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,23H2,1H3,(H,24,26)
InChIKeyGFZUBYUCKBZUCV-UHFFFAOYSA-N
XLogP4.03
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
CID 55307366
[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
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41104509

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate (CID 18100370) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate is CC(OC(=O)c1ccc([N+](=O)[O-])cc1N)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate?
The InChIKey is GFZUBYUCKBZUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-14(30-22(27)18-12-11-16(25(28)29)13-19(18)23)21(26)24-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,23H2,1H3,(H,24,26).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate has a molecular weight of 405.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 18100370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).