3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea

C14H20N2O3 — CID 47223959

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H20N2O3/c1-5-16(6-2)13(17)15-10-7-8-11-12(9-10)19-14(3,4)18-11/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyYQLVNRVXRUQQRK-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.07
Rot. Bonds3

About 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea (PubChem CID 47223959) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
PubChem CID47223959
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1ccc2c(c1)OC(C)(C)O2
InChIInChI=1S/C14H20N2O3/c1-5-16(6-2)13(17)15-10-7-8-11-12(9-10)19-14(3,4)18-11/h7-9H,5-6H2,1-4H3,(H,15,17)
InChIKeyYQLVNRVXRUQQRK-UHFFFAOYSA-N
XLogP3.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoyl-methylamino]propanoic acid
CID 122077929
1-benzyl-1-ethyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 47032879
4-(diethylaminomethyl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 55799960
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3-(ethylamino)butanamide
CID 62838808
4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992760
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 122077927
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)hexanamide
CID 103950113
1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylurea
CID 95258509
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-3,4,5-triethoxybenzamide
CID 55727633
(2S)-2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-4-methylpentanamide
CID 61155842
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea (CID 47223959) is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea is CCN(CC)C(=O)Nc1ccc2c(c1)OC(C)(C)O2.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea?
The InChIKey is YQLVNRVXRUQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-5-16(6-2)13(17)15-10-7-8-11-12(9-10)19-14(3,4)18-11/h7-9H,5-6H2,1-4H3,(H,15,17).
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea?
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea has a molecular weight of 264.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea is sourced from PubChem (CID 47223959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).