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

C18H18N4O6 — CID 4847825

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C18H18N4O6/c1-19-18(25)21-16(23)11-28-17(24)14-9-13(22(26)27)7-8-15(14)20-10-12-5-3-2-4-6-12/h2-9,20H,10-11H2,1H3,(H2,19,21,23,25)
InChIKeyIJTYEYTXRAPTQO-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.82
Rot. Bonds7

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

[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 4847825) has the molecular formula C18H18N4O6 and a molecular weight of 386.36 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID4847825
Molecular FormulaC18H18N4O6
Molecular Weight386.36 g/mol
Exact Mass386.12
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C18H18N4O6/c1-19-18(25)21-16(23)11-28-17(24)14-9-13(22(26)27)7-8-15(14)20-10-12-5-3-2-4-6-12/h2-9,20H,10-11H2,1H3,(H2,19,21,23,25)
InChIKeyIJTYEYTXRAPTQO-UHFFFAOYSA-N
XLogP1.82
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[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
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-(benzylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631389
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622462
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 4847825) is [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is CNC(=O)NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is IJTYEYTXRAPTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O6/c1-19-18(25)21-16(23)11-28-17(24)14-9-13(22(26)27)7-8-15(14)20-10-12-5-3-2-4-6-12/h2-9,20H,10-11H2,1H3,(H2,19,21,23,25).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 386.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 4847825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).