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

C18H17ClN2O4 — CID 113132915

IUPAC3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(15-6-7-16-17(10-15)25-11-24-16)9-8-18(23)20-14-4-2-13(19)3-5-14/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyVOGVRFWPQHTKGL-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.45
Rot. Bonds5

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

3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide (PubChem CID 113132915) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
PubChem CID113132915
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17ClN2O4/c1-12(22)21(15-6-7-16-17(10-15)25-11-24-16)9-8-18(23)20-14-4-2-13(19)3-5-14/h2-7,10H,8-9,11H2,1H3,(H,20,23)
InChIKeyVOGVRFWPQHTKGL-UHFFFAOYSA-N
XLogP3.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.45
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
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(3,4-dichlorophenyl)propanamide
CID 113132955
3-(N-acetyl-3,5-dichloroanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113134144
methyl 4-[3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoylamino]benzoate
CID 113132944
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4-dichlorophenyl)propanamide
CID 113132956
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-(2,6-dichlorophenyl)propanamide
CID 113132959
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]-2-(4-chlorophenyl)acetamide
CID 113062967
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 113132906
3-(N-acetyl-5-chloro-2-methoxyanilino)-N-(1,3-benzodioxol-5-yl)propanamide
CID 113128561
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113178353

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide?
The IUPAC name of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide (CID 113132915) is 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(Cl)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide?
The InChIKey is VOGVRFWPQHTKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(22)21(15-6-7-16-17(10-15)25-11-24-16)9-8-18(23)20-14-4-2-13(19)3-5-14/h2-7,10H,8-9,11H2,1H3,(H,20,23).
What are the key properties of 3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide?
3-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(4-chlorophenyl)propanamide has a molecular weight of 360.80 g/mol, XLogP of 3.45, 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-chlorophenyl)propanamide is sourced from PubChem (CID 113132915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).