N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

C20H21NO5 — CID 8604827

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-3-17(22)14-4-7-16(8-5-14)24-11-20(23)21-13(2)15-6-9-18-19(10-15)26-12-25-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyDKEPTKJEMQTDTM-ZDUSSCGKSA-N
MW355.39 g/mol
LogP3.26
Rot. Bonds7

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide (PubChem CID 8604827) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
PubChem CID8604827
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
SMILESCCC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21NO5/c1-3-17(22)14-4-7-16(8-5-14)24-11-20(23)21-13(2)15-6-9-18-19(10-15)26-12-25-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1
InChIKeyDKEPTKJEMQTDTM-ZDUSSCGKSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 51140353
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788075
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[(1R)-1-naphthalen-2-ylethyl]-2-(4-propanoylphenoxy)acetamide
CID 7733632
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 18082174
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788222
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-propanoylphenoxy)acetamide
CID 7788220
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-fluorophenoxy)acetamide
CID 18133884

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide (CID 8604827) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide is CCC(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide?
The InChIKey is DKEPTKJEMQTDTM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-17(22)14-4-7-16(8-5-14)24-11-20(23)21-13(2)15-6-9-18-19(10-15)26-12-25-18/h4-10,13H,3,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide has a molecular weight of 355.39 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide is sourced from PubChem (CID 8604827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).