[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone

C18H19N3O3 — CID 780176

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-3-5-19-6-4-15)21-9-7-20(8-10-21)12-14-1-2-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2
InChIKeyPMDIQFZKSPZJAC-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.77
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 780176) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID780176
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-3-5-19-6-4-15)21-9-7-20(8-10-21)12-14-1-2-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2
InChIKeyPMDIQFZKSPZJAC-UHFFFAOYSA-N
XLogP1.77
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone (CID 780176) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is PMDIQFZKSPZJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(15-3-5-19-6-4-15)21-9-7-20(8-10-21)12-14-1-2-16-17(11-14)24-13-23-16/h1-6,11H,7-10,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 325.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 780176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).