(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide

C20H21NO5 — CID 8604764

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-3-17(22)15-5-7-16(8-6-15)26-13(2)20(23)21-11-14-4-9-18-19(10-14)25-12-24-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyGPKMAALRPCSWSF-ZDUSSCGKSA-N
MW355.39 g/mol
LogP3.09
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide (PubChem CID 8604764) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
PubChem CID8604764
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide
SMILESCCC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-3-17(22)15-5-7-16(8-6-15)26-13(2)20(23)21-11-14-4-9-18-19(10-14)25-12-24-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyGPKMAALRPCSWSF-ZDUSSCGKSA-N
XLogP3.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylphenoxy)propanamide
CID 4615514
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)propanamide
CID 7858145
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3,5-dimethylphenoxy)propanamide
CID 1306650
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8866136
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8866127
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]propanamide
CID 17490684
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide (CID 8604764) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide is CCC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide?
The InChIKey is GPKMAALRPCSWSF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-17(22)15-5-7-16(8-6-15)26-13(2)20(23)21-11-14-4-9-18-19(10-14)25-12-24-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide has a molecular weight of 355.39 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-propanoylphenoxy)propanamide is sourced from PubChem (CID 8604764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).