[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

C21H20N4O5 — CID 55640773

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H20N4O5/c26-20(22-10-16-13-28-18-8-4-5-9-19(18)30-16)14-29-21(27)17-12-25(24-23-17)11-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2,(H,22,26)
InChIKeyXQFFZLJNRSOCJE-UHFFFAOYSA-N
MW408.41 g/mol
LogP1.44
Rot. Bonds7

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (PubChem CID 55640773) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
PubChem CID55640773
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
SMILESO=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCC1COc2ccccc2O1
InChIInChI=1S/C21H20N4O5/c26-20(22-10-16-13-28-18-8-4-5-9-19(18)30-16)14-29-21(27)17-12-25(24-23-17)11-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2,(H,22,26)
InChIKeyXQFFZLJNRSOCJE-UHFFFAOYSA-N
XLogP1.44
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate 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-(cyclohexylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55516705
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643961
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7432274
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 51110603
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 43043018
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7486817
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7433992
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate (CID 55640773) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is O=C(COC(=O)c1cn(Cc2ccccc2)nn1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
The InChIKey is XQFFZLJNRSOCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-20(22-10-16-13-28-18-8-4-5-9-19(18)30-16)14-29-21(27)17-12-25(24-23-17)11-15-6-2-1-3-7-15/h1-9,12,16H,10-11,13-14H2,(H,22,26).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 1-benzyltriazole-4-carboxylate is sourced from PubChem (CID 55640773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).