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

C19H20N2O4 — CID 113132890

IUPAC3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-13-3-5-15(6-4-13)20-19(23)9-10-21(14(2)22)16-7-8-17-18(11-16)25-12-24-17/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyKQIYHCYHNICOEI-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.11
Rot. Bonds5

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

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide (PubChem CID 113132890) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
PubChem CID113132890
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O4/c1-13-3-5-15(6-4-13)20-19(23)9-10-21(14(2)22)16-7-8-17-18(11-16)25-12-24-17/h3-8,11H,9-10,12H2,1-2H3,(H,20,23)
InChIKeyKQIYHCYHNICOEI-UHFFFAOYSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
CID 113132915
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113133087
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 113132842
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
3-(N-acetyl-3,4-dimethylanilino)-N-(4-methylphenyl)propanamide
CID 113124546
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 113132959
3-(N-acetyl-3-methylanilino)-N-(4-methylphenyl)propanamide
CID 113123816

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide (CID 113132890) is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide?
The InChIKey is KQIYHCYHNICOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13-3-5-15(6-4-13)20-19(23)9-10-21(14(2)22)16-7-8-17-18(11-16)25-12-24-17/h3-8,11H,9-10,12H2,1-2H3,(H,20,23).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-methylphenyl)propanamide has a molecular weight of 340.38 g/mol, XLogP of 3.11, 5 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)propanamide is sourced from PubChem (CID 113132890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).