[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate

C18H14N2O5 — CID 2431293

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14N2O5/c19-8-12-1-4-14(5-2-12)18(22)23-10-17(21)20-9-13-3-6-15-16(7-13)25-11-24-15/h1-7H,9-11H2,(H,20,21)
InChIKeyPPQXJGIEDCQLCM-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.76
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2431293) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2431293
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H14N2O5/c19-8-12-1-4-14(5-2-12)18(22)23-10-17(21)20-9-13-3-6-15-16(7-13)25-11-24-15/h1-7H,9-11H2,(H,20,21)
InChIKeyPPQXJGIEDCQLCM-UHFFFAOYSA-N
XLogP1.76
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate 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-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561903
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 71820622
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 46924921
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-cyanobenzoate
CID 8018219
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064634
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-cyanobenzoate
CID 4139679

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate (CID 2431293) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is PPQXJGIEDCQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5/c19-8-12-1-4-14(5-2-12)18(22)23-10-17(21)20-9-13-3-6-15-16(7-13)25-11-24-15/h1-7H,9-11H2,(H,20,21).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 338.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2431293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).