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

C20H21NO3 — CID 669592

IUPAC1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21NO3/c22-20(17-6-7-18-19(13-17)24-14-23-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyNGALFKPFMUEMSJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.51
Rot. Bonds3

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

1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone (PubChem CID 669592) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone
PubChem CID669592
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C20H21NO3/c22-20(17-6-7-18-19(13-17)24-14-23-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyNGALFKPFMUEMSJ-UHFFFAOYSA-N
XLogP3.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone (CID 669592) is 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone?
The InChIKey is NGALFKPFMUEMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c22-20(17-6-7-18-19(13-17)24-14-23-18)21-10-8-16(9-11-21)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2.
What are the key properties of 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone?
1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone has a molecular weight of 323.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-benzylpiperidin-1-yl)methanone is sourced from PubChem (CID 669592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).