3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea

C16H24N2O4 — CID 71850565

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
SMILESCC(C)N(CC(C)(C)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O4/c1-11(2)18(10-16(3,4)20)15(19)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11,20H,7-8,10H2,1-4H3,(H,17,19)
InChIKeyMXMXTDFACQMUNK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.47
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea (PubChem CID 71850565) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
PubChem CID71850565
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
SMILESCC(C)N(CC(C)(C)O)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O4/c1-11(2)18(10-16(3,4)20)15(19)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11,20H,7-8,10H2,1-4H3,(H,17,19)
InChIKeyMXMXTDFACQMUNK-UHFFFAOYSA-N
XLogP2.47
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-methylsulfonylethyl)-1-propan-2-ylurea
CID 126810721
2-[1,3-benzodioxol-5-ylcarbamoyl(propan-2-yl)amino]acetic acid
CID 61193838
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N'-(2-methylpropyl)propanediamide
CID 108958122
N'-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-propan-2-ylpropanediamide
CID 108951740
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopropanamide
CID 82127722
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanediamide
CID 82122330

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea (CID 71850565) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea is CC(C)N(CC(C)(C)O)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
The InChIKey is MXMXTDFACQMUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11(2)18(10-16(3,4)20)15(19)17-12-5-6-13-14(9-12)22-8-7-21-13/h5-6,9,11,20H,7-8,10H2,1-4H3,(H,17,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea has a molecular weight of 308.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea is sourced from PubChem (CID 71850565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).