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

C19H19NO4 — CID 46797259

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CC(C)c1ccccc1)OCO2
InChIInChI=1S/C19H19NO4/c1-12(14-6-4-3-5-7-14)8-19(22)20-16-10-18-17(23-11-24-18)9-15(16)13(2)21/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22)
InChIKeyIRSDMXMFWDWBOM-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.75
Rot. Bonds5

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide (PubChem CID 46797259) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
PubChem CID46797259
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CC(C)c1ccccc1)OCO2
InChIInChI=1S/C19H19NO4/c1-12(14-6-4-3-5-7-14)8-19(22)20-16-10-18-17(23-11-24-18)9-15(16)13(2)21/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22)
InChIKeyIRSDMXMFWDWBOM-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132723
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8897989
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
(2S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9115796
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide (CID 46797259) is N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide is CC(=O)c1cc2c(cc1NC(=O)CC(C)c1ccccc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide?
The InChIKey is IRSDMXMFWDWBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(14-6-4-3-5-7-14)8-19(22)20-16-10-18-17(23-11-24-18)9-15(16)13(2)21/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,22).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide has a molecular weight of 325.36 g/mol, XLogP of 3.75, 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-phenylbutanamide is sourced from PubChem (CID 46797259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).