ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate

C12H15NO5 — CID 113101754

IUPACethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
SMILESCCOC(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO5/c1-2-15-12(14)13-5-6-16-9-3-4-10-11(7-9)18-8-17-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyUILKBZKFSRSIRR-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.54
Rot. Bonds5

About ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate

ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate (PubChem CID 113101754) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
PubChem CID113101754
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
SMILESCCOC(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO5/c1-2-15-12(14)13-5-6-16-9-3-4-10-11(7-9)18-8-17-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14)
InChIKeyUILKBZKFSRSIRR-UHFFFAOYSA-N
XLogP1.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151
tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883912
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 55747351
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
(2S)-2-amino-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-phenylpropanamide;hydrochloride
CID 119296028

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate?
The IUPAC name of ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate (CID 113101754) is ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate?
The canonical SMILES for ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate is CCOC(=O)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate?
The InChIKey is UILKBZKFSRSIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-15-12(14)13-5-6-16-9-3-4-10-11(7-9)18-8-17-10/h3-4,7H,2,5-6,8H2,1H3,(H,13,14).
What are the key properties of ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate?
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate has a molecular weight of 253.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate is sourced from PubChem (CID 113101754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).