1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H20N4O3 — CID 20964083

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N4O3/c1-10-13(11(2)20(3)19-10)9-17-16(21)18-12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21)
InChIKeyCEEQAACXVSSLTC-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.13
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964083) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID20964083
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H20N4O3/c1-10-13(11(2)20(3)19-10)9-17-16(21)18-12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21)
InChIKeyCEEQAACXVSSLTC-UHFFFAOYSA-N
XLogP2.13
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 20964083) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is Cc1nn(C)c(C)c1CNC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is CEEQAACXVSSLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10-13(11(2)20(3)19-10)9-17-16(21)18-12-4-5-14-15(8-12)23-7-6-22-14/h4-5,8H,6-7,9H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 316.36 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).