[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

C17H20N4O3 — CID 55473542

IUPAC[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H20N4O3/c1-4-20(9-13(2)3)16(22)10-24-17(23)14-5-7-15(8-6-14)21-12-18-11-19-21/h5-8,11-12H,2,4,9-10H2,1,3H3
InChIKeyLFNVGEGWPLPMQX-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.85
Rot. Bonds7

About [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate

[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 55473542) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
PubChem CID55473542
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
SMILESC=C(C)CN(CC)C(=O)COC(=O)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C17H20N4O3/c1-4-20(9-13(2)3)16(22)10-24-17(23)14-5-7-15(8-6-14)21-12-18-11-19-21/h5-8,11-12H,2,4,9-10H2,1,3H3
InChIKeyLFNVGEGWPLPMQX-UHFFFAOYSA-N
XLogP1.85
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377471
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] benzoate
CID 55319893
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-tert-butylbenzoate
CID 55318805
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 55314147
(2-oxo-2-propan-2-yloxyethyl) 4-(1,2,4-triazol-1-yl)benzoate
CID 55479151
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490663
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188289
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 55314069
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55314057
[2-(diethylamino)-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 55425881
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490700
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9483561

Frequently Asked Questions

What is the IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate (CID 55473542) is [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is C=C(C)CN(CC)C(=O)COC(=O)c1ccc(-n2cncn2)cc1.
What is the InChIKey of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is LFNVGEGWPLPMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-20(9-13(2)3)16(22)10-24-17(23)14-5-7-15(8-6-14)21-12-18-11-19-21/h5-8,11-12H,2,4,9-10H2,1,3H3.
What are the key properties of [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate?
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 328.37 g/mol, XLogP of 1.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 55473542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).