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

C17H17N3O5 — CID 7878810

IUPAC[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C17H17N3O5/c1-18-16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,19H,10-11H2,1H3,(H,18,21)
InChIKeyYBCCHTCLCCUYBI-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.11
Rot. Bonds7

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

[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 7878810) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID7878810
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C17H17N3O5/c1-18-16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,19H,10-11H2,1H3,(H,18,21)
InChIKeyYBCCHTCLCCUYBI-UHFFFAOYSA-N
XLogP2.11
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
[(2S)-1-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
2-(benzylamino)-N-(2-ethylphenyl)-5-nitrobenzamide
CID 8839306

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 7878810) is [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is CNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is YBCCHTCLCCUYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-18-16(21)11-25-17(22)14-9-13(20(23)24)7-8-15(14)19-10-12-5-3-2-4-6-12/h2-9,19H,10-11H2,1H3,(H,18,21).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 343.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 7878810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).