1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium

C20H26N3O2+ — CID 176689465

IUPAC1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium
SMILESC[NH+](Cc1ccc(N2CCCCC2)nc1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H25N3O2/c1-22(14-17-6-5-7-18-20(17)25-15-24-18)13-16-8-9-19(21-12-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13-15H2,1H3/p+1
InChIKeyGAIRZSBEPNAACY-UHFFFAOYSA-O
MW340.45 g/mol
LogP2.02
Rot. Bonds5

About 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium

1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium (PubChem CID 176689465) has the molecular formula C20H26N3O2+ and a molecular weight of 340.45 g/mol. Its IUPAC name is 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium
PubChem CID176689465
Molecular FormulaC20H26N3O2+
Molecular Weight340.45 g/mol
Exact Mass340.20
IUPAC Name1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium
SMILESC[NH+](Cc1ccc(N2CCCCC2)nc1)Cc1cccc2c1OCO2
InChIInChI=1S/C20H25N3O2/c1-22(14-17-6-5-7-18-20(17)25-15-24-18)13-16-8-9-19(21-12-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13-15H2,1H3/p+1
InChIKeyGAIRZSBEPNAACY-UHFFFAOYSA-O
XLogP2.02
TPSA39.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium?
The IUPAC name of 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium (CID 176689465) is 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium is C[NH+](Cc1ccc(N2CCCCC2)nc1)Cc1cccc2c1OCO2.
What is the InChIKey of 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium?
The InChIKey is GAIRZSBEPNAACY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O2/c1-22(14-17-6-5-7-18-20(17)25-15-24-18)13-16-8-9-19(21-12-16)23-10-3-2-4-11-23/h5-9,12H,2-4,10-11,13-15H2,1H3/p+1.
What are the key properties of 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium?
1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium has a molecular weight of 340.45 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-4-ylmethyl-methyl-[(6-piperidin-1-yl-3-pyridinyl)methyl]azanium is sourced from PubChem (CID 176689465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).