1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea

C16H16N2O3 — CID 6466543

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c1-2-11-3-5-12(6-4-11)17-16(19)18-13-7-8-14-15(9-13)21-10-20-14/h3-9H,2,10H2,1H3,(H2,17,18,19)
InChIKeyZSIFDUVPDVHHHR-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.62
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea (PubChem CID 6466543) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
PubChem CID6466543
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H16N2O3/c1-2-11-3-5-12(6-4-11)17-16(19)18-13-7-8-14-15(9-13)21-10-20-14/h3-9H,2,10H2,1H3,(H2,17,18,19)
InChIKeyZSIFDUVPDVHHHR-UHFFFAOYSA-N
XLogP3.62
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-ethylphenyl)urea
CID 26871510
1-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)urea
CID 14545057
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
2-(N-acetyl-4-ethylanilino)-N-(1,3-benzodioxol-5-yl)acetamide
CID 113169371
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(1,3-benzodioxol-5-yl)-3-[(4-ethylphenyl)sulfonylamino]propanamide
CID 110370654

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea (CID 6466543) is 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea?
The InChIKey is ZSIFDUVPDVHHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-11-3-5-12(6-4-11)17-16(19)18-13-7-8-14-15(9-13)21-10-20-14/h3-9H,2,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea has a molecular weight of 284.32 g/mol, XLogP of 3.62, 3 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-(4-ethylphenyl)urea is sourced from PubChem (CID 6466543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).