[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate

C16H15N3O5 — CID 7990287

IUPAC[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C16H15N3O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2,(H,18,20)
InChIKeyYZNACPBOABWGQW-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.65
Rot. Bonds6

About [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 7990287) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID7990287
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCc1ccccc1
InChIInChI=1S/C16H15N3O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2,(H,18,20)
InChIKeyYZNACPBOABWGQW-UHFFFAOYSA-N
XLogP1.65
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.65
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'}

Analyze [2-(benzylamino)-2-oxoethyl] 2-amino-5-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

[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9339051
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990272
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 2-amino-5-nitrobenzoate
CID 7990348
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 7990287) is [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is YZNACPBOABWGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c17-14-7-6-12(19(22)23)8-13(14)16(21)24-10-15(20)18-9-11-4-2-1-3-5-11/h1-8H,9-10,17H2,(H,18,20).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 329.31 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 7990287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).