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

C20H22N2O4 — CID 113120084

IUPAC3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-3-6-17(7-4-14)21-20(24)9-10-22(15(2)23)12-16-5-8-18-19(11-16)26-13-25-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyYPJMPCOQJYPNGP-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.10
Rot. Bonds6

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

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide (PubChem CID 113120084) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
PubChem CID113120084
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O4/c1-14-3-6-17(7-4-14)21-20(24)9-10-22(15(2)23)12-16-5-8-18-19(11-16)26-13-25-18/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)
InChIKeyYPJMPCOQJYPNGP-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113120117
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-ethoxyphenyl)propanamide
CID 113120119
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)propanamide
CID 113120092
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
CID 113132890
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-[4-(dimethylamino)phenyl]propanamide
CID 113118858
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 113120102
3-[acetyl(butyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115878
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113118831
3-[acetyl(prop-2-enyl)amino]-N-(1,3-benzodioxol-5-yl)propanamide
CID 113115680

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide (CID 113120084) is 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(C)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide?
The InChIKey is YPJMPCOQJYPNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-3-6-17(7-4-14)21-20(24)9-10-22(15(2)23)12-16-5-8-18-19(11-16)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-ylmethyl)amino]-N-(4-methylphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide has a molecular weight of 354.41 g/mol, XLogP of 3.10, 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-ylmethyl)amino]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 113120084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).