3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide

C21H23ClN2O4 — CID 16574868

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23ClN2O4/c1-3-24(12-20(25)23-17-11-16(22)7-4-14(17)2)21(26)9-6-15-5-8-18-19(10-15)28-13-27-18/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,23,25)
InChIKeyKQIYESHHKHURAP-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.80
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide

3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide (PubChem CID 16574868) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
PubChem CID16574868
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23ClN2O4/c1-3-24(12-20(25)23-17-11-16(22)7-4-14(17)2)21(26)9-6-15-5-8-18-19(10-15)28-13-27-18/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,23,25)
InChIKeyKQIYESHHKHURAP-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide 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

N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8745492
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46508552
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-ethylacetamide
CID 8539829
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-3-[5-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-N-ethylpropanamide
CID 30137689
2-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 41107875
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)propanamide
CID 26374871
N-(5-chloro-2-methylphenyl)-2-[ethyl-[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]acetamide
CID 8793283

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide (CID 16574868) is 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide?
The InChIKey is KQIYESHHKHURAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-3-24(12-20(25)23-17-11-16(22)7-4-14(17)2)21(26)9-6-15-5-8-18-19(10-15)28-13-27-18/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide has a molecular weight of 402.88 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethylpropanamide is sourced from PubChem (CID 16574868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).