3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide

C20H22N2O4 — CID 113132842

IUPAC3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-3-5-16(6-4-14)12-21-20(24)9-10-22(15(2)23)17-7-8-18-19(11-17)26-13-25-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyKHEPRHSWUMQSQK-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.78
Rot. Bonds6

About 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 113132842) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID113132842
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
SMILESCC(=O)N(CCC(=O)NCc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-3-5-16(6-4-14)12-21-20(24)9-10-22(15(2)23)17-7-8-18-19(11-17)26-13-25-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyKHEPRHSWUMQSQK-UHFFFAOYSA-N
XLogP2.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-methylphenyl)acetamide
CID 113062988
2-(N-acetyl-4-methylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113167686
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-(N-acetyl-3,4-dimethoxyanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113130206
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-4-methylbenzamide
CID 113062950
3-(N-acetyl-4-methoxyanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113129069
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178253
2-(N-acetyl-3,5-dimethylanilino)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113168466
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]pentanamide
CID 113062939
3-(N-acetyl-2,5-dimethylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 113124315

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide (CID 113132842) is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide is CC(=O)N(CCC(=O)NCc1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is KHEPRHSWUMQSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-3-5-16(6-4-14)12-21-20(24)9-10-22(15(2)23)17-7-8-18-19(11-17)26-13-25-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide?
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 354.41 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 113132842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).