[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate

C20H18ClNO7 — CID 46793688

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C(C)Oc1cccc(Cl)c1)OCO2
InChIInChI=1S/C20H18ClNO7/c1-11(23)15-7-17-18(28-10-27-17)8-16(15)22-19(24)9-26-20(25)12(2)29-14-5-3-4-13(21)6-14/h3-8,12H,9-10H2,1-2H3,(H,22,24)
InChIKeyNPYRLCNEHQMUIR-UHFFFAOYSA-N
MW419.82 g/mol
LogP3.22
Rot. Bonds7

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (PubChem CID 46793688) has the molecular formula C20H18ClNO7 and a molecular weight of 419.82 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
PubChem CID46793688
Molecular FormulaC20H18ClNO7
Molecular Weight419.82 g/mol
Exact Mass419.08
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)C(C)Oc1cccc(Cl)c1)OCO2
InChIInChI=1S/C20H18ClNO7/c1-11(23)15-7-17-18(28-10-27-17)8-16(15)22-19(24)9-26-20(25)12(2)29-14-5-3-4-13(21)6-14/h3-8,12H,9-10H2,1-2H3,(H,22,24)
InChIKeyNPYRLCNEHQMUIR-UHFFFAOYSA-N
XLogP3.22
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate 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-ylamino)-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793726
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927009
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
CID 42989727
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 37235013
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549923
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-phenylbenzoate
CID 40695914
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 18076874
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-methylphenoxy)propanamide
CID 837344
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613319

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate (CID 46793688) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)C(C)Oc1cccc(Cl)c1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
The InChIKey is NPYRLCNEHQMUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO7/c1-11(23)15-7-17-18(28-10-27-17)8-16(15)22-19(24)9-26-20(25)12(2)29-14-5-3-4-13(21)6-14/h3-8,12H,9-10H2,1-2H3,(H,22,24).
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate has a molecular weight of 419.82 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate is sourced from PubChem (CID 46793688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).