1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea

C17H18N2O3 — CID 17282505

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O3/c1-10-6-11(2)16(12(3)7-10)19-17(20)18-13-4-5-14-15(8-13)22-9-21-14/h4-8H,9H2,1-3H3,(H2,18,19,20)
InChIKeyIMJVZFQSPXGMTJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.98
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea (PubChem CID 17282505) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea
PubChem CID17282505
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C17H18N2O3/c1-10-6-11(2)16(12(3)7-10)19-17(20)18-13-4-5-14-15(8-13)22-9-21-14/h4-8H,9H2,1-3H3,(H2,18,19,20)
InChIKeyIMJVZFQSPXGMTJ-UHFFFAOYSA-N
XLogP3.98
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea (CID 17282505) is 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)Nc2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is IMJVZFQSPXGMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-10-6-11(2)16(12(3)7-10)19-17(20)18-13-4-5-14-15(8-13)22-9-21-14/h4-8H,9H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 298.34 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 17282505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).