3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea

C15H22N2O4 — CID 112975151

IUPAC3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O4/c1-3-4-8-17(2)15(18)16-7-9-19-12-5-6-13-14(10-12)21-11-20-13/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,18)
InChIKeyYPUQSFHILQHKBY-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.24
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea

3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea (PubChem CID 112975151) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
PubChem CID112975151
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
SMILESCCCCN(C)C(=O)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C15H22N2O4/c1-3-4-8-17(2)15(18)16-7-9-19-12-5-6-13-14(10-12)21-11-20-13/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,18)
InChIKeyYPUQSFHILQHKBY-UHFFFAOYSA-N
XLogP2.24
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542
ethyl N-[2-(1,3-benzodioxol-5-yloxy)ethyl]carbamate
CID 113101754
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
CID 112977192
3-(1,3-benzodioxol-5-yl)-1-butyl-1-methylurea
CID 47135837
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167762290
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
4-acetyl-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119115774
2-(1,3-benzodioxol-5-yloxy)-N-(butylcarbamoyl)acetamide
CID 9137733

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea (CID 112975151) is 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea is CCCCN(C)C(=O)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea?
The InChIKey is YPUQSFHILQHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-8-17(2)15(18)16-7-9-19-12-5-6-13-14(10-12)21-11-20-13/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,16,18).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea?
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea has a molecular weight of 294.35 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea is sourced from PubChem (CID 112975151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).