[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C17H23N3O6 — CID 18276180

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C17H23N3O6/c1-4-19(10-12(2)3)16(22)11-26-17(23)14-9-13(20(24)25)5-6-15(14)18-7-8-21/h5-6,9,18,21H,2,4,7-8,10-11H2,1,3H3
InChIKeyZWTLCASGWHGCTH-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.58
Rot. Bonds10

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 18276180) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID18276180
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C17H23N3O6/c1-4-19(10-12(2)3)16(22)11-26-17(23)14-9-13(20(24)25)5-6-15(14)18-7-8-21/h5-6,9,18,21H,2,4,7-8,10-11H2,1,3H3
InChIKeyZWTLCASGWHGCTH-UHFFFAOYSA-N
XLogP1.58
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 35965277
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 55311618
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[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-(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-(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
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7547883
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 18276180) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is C=C(C)CN(CC)C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is ZWTLCASGWHGCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-4-19(10-12(2)3)16(22)11-26-17(23)14-9-13(20(24)25)5-6-15(14)18-7-8-21/h5-6,9,18,21H,2,4,7-8,10-11H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 365.39 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 18276180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).