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

C20H23N3O3 — CID 2211100

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c24-20(22-17-6-7-18-19(12-17)26-14-25-18)21-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H2,21,22,24)
InChIKeyZVMREXLJGLBENK-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.20
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea (PubChem CID 2211100) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea
PubChem CID2211100
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea
SMILESO=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H23N3O3/c24-20(22-17-6-7-18-19(12-17)26-14-25-18)21-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H2,21,22,24)
InChIKeyZVMREXLJGLBENK-UHFFFAOYSA-N
XLogP3.20
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea (CID 2211100) is 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea is O=C(Nc1ccc2c(c1)OCO2)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea?
The InChIKey is ZVMREXLJGLBENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-20(22-17-6-7-18-19(12-17)26-14-25-18)21-16-8-10-23(11-9-16)13-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14H2,(H2,21,22,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea has a molecular weight of 353.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea is sourced from PubChem (CID 2211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).