[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate

C18H16ClNO5 — CID 644839

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO5/c1-11(21)25-17(13-4-2-3-5-14(13)19)18(22)20-9-12-6-7-15-16(8-12)24-10-23-15/h2-8,17H,9-10H2,1H3,(H,20,22)
InChIKeyRCUDLXHWLKMSFH-UHFFFAOYSA-N
MW361.78 g/mol
LogP2.99
Rot. Bonds5

About [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate

[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate (PubChem CID 644839) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate
PubChem CID644839
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C18H16ClNO5/c1-11(21)25-17(13-4-2-3-5-14(13)19)18(22)20-9-12-6-7-15-16(8-12)24-10-23-15/h2-8,17H,9-10H2,1H3,(H,20,22)
InChIKeyRCUDLXHWLKMSFH-UHFFFAOYSA-N
XLogP2.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate (CID 644839) is [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate is CC(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate?
The InChIKey is RCUDLXHWLKMSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-11(21)25-17(13-4-2-3-5-14(13)19)18(22)20-9-12-6-7-15-16(8-12)24-10-23-15/h2-8,17H,9-10H2,1H3,(H,20,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate?
[2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate has a molecular weight of 361.78 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-1-(2-chlorophenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 644839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).