N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide

C14H15ClN2O3 — CID 82102588

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O3/c1-10(15)14(18)17(6-2-5-16)8-11-3-4-12-13(7-11)20-9-19-12/h3-4,7,10H,2,6,8-9H2,1H3
InChIKeyJTDXXFRFYDLRJV-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.28
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide (PubChem CID 82102588) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide
PubChem CID82102588
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide
SMILESCC(Cl)C(=O)N(CCC#N)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15ClN2O3/c1-10(15)14(18)17(6-2-5-16)8-11-3-4-12-13(7-11)20-9-19-12/h3-4,7,10H,2,6,8-9H2,1H3
InChIKeyJTDXXFRFYDLRJV-UHFFFAOYSA-N
XLogP2.28
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
2-chloro-N-(2-cyanoethyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 82102637
2-chloro-N-(2-cyanoethyl)-N-(2-phenylethyl)propanamide
CID 82102572
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(propan-2-ylcarbamoylamino)ethyl]acetamide
CID 113055138
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
(2S)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpentanamide;hydrochloride
CID 119690339
1-(1,3-benzodioxol-5-ylmethyl)-1-(2-sulfanylethyl)urea
CID 57276914
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 60678833

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide (CID 82102588) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide is CC(Cl)C(=O)N(CCC#N)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide?
The InChIKey is JTDXXFRFYDLRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-10(15)14(18)17(6-2-5-16)8-11-3-4-12-13(7-11)20-9-19-12/h3-4,7,10H,2,6,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide has a molecular weight of 294.74 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-cyanoethyl)propanamide is sourced from PubChem (CID 82102588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).