N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide

C18H17NO4 — CID 650223

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2
InChIInChI=1S/C18H17NO4/c1-12(20)14-9-16-17(23-11-22-16)10-15(14)19-18(21)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
InChIKeyNTSCFCYHALGDOJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.19
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide (PubChem CID 650223) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide
PubChem CID650223
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2
InChIInChI=1S/C18H17NO4/c1-12(20)14-9-16-17(23-11-22-16)10-15(14)19-18(21)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21)
InChIKeyNTSCFCYHALGDOJ-UHFFFAOYSA-N
XLogP3.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide (CID 650223) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide is CC(=O)c1cc2c(cc1NC(=O)CCc1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide?
The InChIKey is NTSCFCYHALGDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-12(20)14-9-16-17(23-11-22-16)10-15(14)19-18(21)8-7-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,19,21).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide has a molecular weight of 311.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylpropanamide is sourced from PubChem (CID 650223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).