3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide

C20H23NO3 — CID 46657659

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
SMILESCCC(CNC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-16(17-6-4-3-5-7-17)13-21-20(22)11-9-15-8-10-18-19(12-15)24-14-23-18/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,21,22)
InChIKeyZVPLKUJHFDXMGD-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.66
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide (PubChem CID 46657659) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
PubChem CID46657659
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide
SMILESCCC(CNC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-2-16(17-6-4-3-5-7-17)13-21-20(22)11-9-15-8-10-18-19(12-15)24-14-23-18/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,21,22)
InChIKeyZVPLKUJHFDXMGD-UHFFFAOYSA-N
XLogP3.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-2-phenylethyl]propanamide
CID 42896409
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 31946505
N-benzhydryl-3-(1,3-benzodioxol-5-yl)propanamide
CID 51276777
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-phenylacetate
CID 95152788
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-(4-ethylphenyl)ethyl]propanamide
CID 94064618
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
3-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417966
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
(2S)-4-[3-(1,3-benzodioxol-5-yl)propanoylamino]-2-hydroxybutanoic acid
CID 107834218
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide (CID 46657659) is 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide is CCC(CNC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide?
The InChIKey is ZVPLKUJHFDXMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-16(17-6-4-3-5-7-17)13-21-20(22)11-9-15-8-10-18-19(12-15)24-14-23-18/h3-8,10,12,16H,2,9,11,13-14H2,1H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide has a molecular weight of 325.41 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-phenylbutyl)propanamide is sourced from PubChem (CID 46657659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).