(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide

C21H23NO3 — CID 42361312

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
SMILESC=C(C)CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO3/c1-15(2)13-22(3)21(23)12-18(16-7-5-4-6-8-16)17-9-10-19-20(11-17)25-14-24-19/h4-11,18H,1,12-14H2,2-3H3/t18-/m0/s1
InChIKeyLSTFBNMPEUOKJW-SFHVURJKSA-N
MW337.42 g/mol
LogP3.97
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide

(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide (PubChem CID 42361312) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
PubChem CID42361312
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
SMILESC=C(C)CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23NO3/c1-15(2)13-22(3)21(23)12-18(16-7-5-4-6-8-16)17-9-10-19-20(11-17)25-14-24-19/h4-11,18H,1,12-14H2,2-3H3/t18-/m0/s1
InChIKeyLSTFBNMPEUOKJW-SFHVURJKSA-N
XLogP3.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide
CID 45183521
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-N-methyl-3-phenylpropanamide
CID 45247426
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-phenylpropanamide
CID 42097118
5-[(4R)-4-(1,3-benzodioxol-5-yl)-4-phenylbutan-2-ylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 134960789
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylsulfamoyl)ethyl]-3-phenylpropanamide
CID 72850656
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide (CID 42361312) is (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide is C=C(C)CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide?
The InChIKey is LSTFBNMPEUOKJW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO3/c1-15(2)13-22(3)21(23)12-18(16-7-5-4-6-8-16)17-9-10-19-20(11-17)25-14-24-19/h4-11,18H,1,12-14H2,2-3H3/t18-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide?
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide has a molecular weight of 337.42 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-N-(2-methylprop-2-enyl)-3-phenylpropanamide is sourced from PubChem (CID 42361312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).