N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide

C13H16ClNO3 — CID 54874683

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCl
InChIInChI=1S/C13H16ClNO3/c1-2-15(13(16)5-6-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyDXAVAUGHIQLLRX-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.39
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide (PubChem CID 54874683) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
PubChem CID54874683
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)CCCl
InChIInChI=1S/C13H16ClNO3/c1-2-15(13(16)5-6-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyDXAVAUGHIQLLRX-UHFFFAOYSA-N
XLogP2.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)sulfonyl-N-ethylpropanamide
CID 55371960
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-(furan-2-yl)propanamide
CID 78801443
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 9341742
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-(2-methylpropyl)acetamide
CID 39384116
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide (CID 54874683) is N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)CCCl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide?
The InChIKey is DXAVAUGHIQLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-15(13(16)5-6-14)8-10-3-4-11-12(7-10)18-9-17-11/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide has a molecular weight of 269.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide is sourced from PubChem (CID 54874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).