1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea

C16H14N2O4 — CID 17282501

IUPAC1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14N2O4/c1-10(19)11-3-2-4-12(7-11)17-16(20)18-13-5-6-14-15(8-13)22-9-21-14/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyMPICIIISIYFFFC-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea

1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea (PubChem CID 17282501) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
PubChem CID17282501
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea
SMILESCC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14N2O4/c1-10(19)11-3-2-4-12(7-11)17-16(20)18-13-5-6-14-15(8-13)22-9-21-14/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyMPICIIISIYFFFC-UHFFFAOYSA-N
XLogP3.26
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea (CID 17282501) is 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea is CC(=O)c1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea?
The InChIKey is MPICIIISIYFFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-10(19)11-3-2-4-12(7-11)17-16(20)18-13-5-6-14-15(8-13)22-9-21-14/h2-8H,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea?
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea has a molecular weight of 298.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 17282501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).