benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate

C18H19NO4 — CID 70700680

IUPACbenzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-2-19(18(20)21-12-14-6-4-3-5-7-14)11-15-8-9-16-17(10-15)23-13-22-16/h3-10H,2,11-13H2,1H3
InChIKeyXIMXDCTXUVFMAW-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.57
Rot. Bonds5

About benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate

benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate (PubChem CID 70700680) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate.

Molecular Properties

Compound Namebenzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
PubChem CID70700680
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namebenzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-2-19(18(20)21-12-14-6-4-3-5-7-14)11-15-8-9-16-17(10-15)23-13-22-16/h3-10H,2,11-13H2,1H3
InChIKeyXIMXDCTXUVFMAW-UHFFFAOYSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
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-bromo-N-ethylbutanamide
CID 62854334
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate?
The IUPAC name of benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate (CID 70700680) is benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate.
What is the SMILES notation for benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate?
The canonical SMILES for benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate is CCN(Cc1ccc2c(c1)OCO2)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate?
The InChIKey is XIMXDCTXUVFMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-2-19(18(20)21-12-14-6-4-3-5-7-14)11-15-8-9-16-17(10-15)23-13-22-16/h3-10H,2,11-13H2,1H3.
What are the key properties of benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate?
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate has a molecular weight of 313.35 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate is sourced from PubChem (CID 70700680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).