[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C14H19N3O6 — CID 7983287

IUPAC[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H19N3O6/c1-2-5-16-13(19)9-23-14(20)11-8-10(17(21)22)3-4-12(11)15-6-7-18/h3-4,8,15,18H,2,5-7,9H2,1H3,(H,16,19)
InChIKeyYIUGXFOVAWEWEI-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.68
Rot. Bonds9

About [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7983287) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7983287
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESCCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H19N3O6/c1-2-5-16-13(19)9-23-14(20)11-8-10(17(21)22)3-4-12(11)15-6-7-18/h3-4,8,15,18H,2,5-7,9H2,1H3,(H,16,19)
InChIKeyYIUGXFOVAWEWEI-UHFFFAOYSA-N
XLogP0.68
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.68
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-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2489692
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 35986410
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18276180
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7989965
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[2-oxo-2-(propylamino)ethyl] 3-nitrobenzoate
CID 2622523
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7983287) is [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is CCCNC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is YIUGXFOVAWEWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-2-5-16-13(19)9-23-14(20)11-8-10(17(21)22)3-4-12(11)15-6-7-18/h3-4,8,15,18H,2,5-7,9H2,1H3,(H,16,19).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 325.32 g/mol, XLogP of 0.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7983287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).