[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

C20H20N4O4 — CID 18158280

IUPAC[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(Cn2cncn2)cc1)NCCOc1ccccc1
InChIInChI=1S/C20H20N4O4/c25-19(22-10-11-27-18-4-2-1-3-5-18)13-28-20(26)17-8-6-16(7-9-17)12-24-15-21-14-23-24/h1-9,14-15H,10-13H2,(H,22,25)
InChIKeyLHVIYYLMCVRVNA-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.68
Rot. Bonds9

About [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate

[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (PubChem CID 18158280) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
PubChem CID18158280
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
SMILESO=C(COC(=O)c1ccc(Cn2cncn2)cc1)NCCOc1ccccc1
InChIInChI=1S/C20H20N4O4/c25-19(22-10-11-27-18-4-2-1-3-5-18)13-28-20(26)17-8-6-16(7-9-17)12-24-15-21-14-23-24/h1-9,14-15H,10-13H2,(H,22,25)
InChIKeyLHVIYYLMCVRVNA-UHFFFAOYSA-N
XLogP1.68
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-benzoylbenzoate
CID 8534586
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704
[2-oxo-2-(4-propylphenyl)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55483961
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845463
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141816
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-fluoro-4-methylbenzoate
CID 9386992
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71900165
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 124738524
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603
3-(4-fluorophenoxy)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 38755360

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate (CID 18158280) is [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is O=C(COC(=O)c1ccc(Cn2cncn2)cc1)NCCOc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
The InChIKey is LHVIYYLMCVRVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-19(22-10-11-27-18-4-2-1-3-5-18)13-28-20(26)17-8-6-16(7-9-17)12-24-15-21-14-23-24/h1-9,14-15H,10-13H2,(H,22,25).
What are the key properties of [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate?
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyethylamino)ethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).