3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea

C25H33N3O3 — CID 126711366

IUPAC3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H33N3O3/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29)
InChIKeyFNLHOPZUOLWLFS-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.10
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea

3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711366) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
PubChem CID126711366
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H33N3O3/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29)
InChIKeyFNLHOPZUOLWLFS-UHFFFAOYSA-N
XLogP5.10
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711366) is 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
The InChIKey is FNLHOPZUOLWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-3-7-19(2)27-14-12-22(13-15-27)28(17-20-8-5-4-6-9-20)25(29)26-21-10-11-23-24(16-21)31-18-30-23/h4-6,8-11,16,19,22H,3,7,12-15,17-18H2,1-2H3,(H,26,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea?
3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 423.56 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).