3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea

C11H14N2O4 — CID 75444524

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O4/c1-13(15-2)11(14)12-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7H2,1-2H3,(H,12,14)
InChIKeyGDTJRDSLMSETPR-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.12
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea

3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea (PubChem CID 75444524) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
PubChem CID75444524
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
SMILESCON(C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O4/c1-13(15-2)11(14)12-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7H2,1-2H3,(H,12,14)
InChIKeyGDTJRDSLMSETPR-UHFFFAOYSA-N
XLogP1.12
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(dimethylamino)ethyl]-1-propylurea
CID 47081476
2-[1,3-benzodioxol-5-ylmethylcarbamoyl(ethyl)amino]acetic acid
CID 62905595
3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 27516330
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea (CID 75444524) is 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea is CON(C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea?
The InChIKey is GDTJRDSLMSETPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-13(15-2)11(14)12-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,6-7H2,1-2H3,(H,12,14).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea?
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea has a molecular weight of 238.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea is sourced from PubChem (CID 75444524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).