1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

C18H24BrN3O4 — CID 55695702

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)Nc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C18H24BrN3O4/c1-11(2)17(23)22-5-3-12(4-6-22)20-18(24)21-14-10-16-15(9-13(14)19)25-7-8-26-16/h9-12H,3-8H2,1-2H3,(H2,20,21,24)
InChIKeyCJEWGVOXYFLXQI-UHFFFAOYSA-N
MW426.31 g/mol
LogP2.99
Rot. Bonds3

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (PubChem CID 55695702) has the molecular formula C18H24BrN3O4 and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
PubChem CID55695702
Molecular FormulaC18H24BrN3O4
Molecular Weight426.31 g/mol
Exact Mass425.10
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
SMILESCC(C)C(=O)N1CCC(NC(=O)Nc2cc3c(cc2Br)OCCO3)CC1
InChIInChI=1S/C18H24BrN3O4/c1-11(2)17(23)22-5-3-12(4-6-22)20-18(24)21-14-10-16-15(9-13(14)19)25-7-8-26-16/h9-12H,3-8H2,1-2H3,(H2,20,21,24)
InChIKeyCJEWGVOXYFLXQI-UHFFFAOYSA-N
XLogP2.99
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
CID 51928226
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[2-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 55699121
4-bromo-N-[1-(2-methylpropanoyl)piperidin-4-yl]benzamide
CID 32542222
2-(4-acetylpiperazin-1-yl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24564936
2-methyl-3-[[1-(2-methylpropanoyl)piperidin-4-yl]amino]-3-oxopropanoic acid
CID 114898097
(2R)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentanamide
CID 104902736
(2S,6S)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,6-dimethylmorpholine-4-carboxamide
CID 51945235
N-ethyl-4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoylamino]benzamide
CID 55796342
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea (CID 55695702) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is CC(C)C(=O)N1CCC(NC(=O)Nc2cc3c(cc2Br)OCCO3)CC1.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
The InChIKey is CJEWGVOXYFLXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O4/c1-11(2)17(23)22-5-3-12(4-6-22)20-18(24)21-14-10-16-15(9-13(14)19)25-7-8-26-16/h9-12H,3-8H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea has a molecular weight of 426.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 55695702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).