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

C18H19N3O3 — CID 704380

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2
InChIKeyCKEVQJNBTZDXDZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.77
Rot. Bonds3

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone (PubChem CID 704380) 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-3-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
PubChem CID704380
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2
InChIKeyCKEVQJNBTZDXDZ-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-3-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone (CID 704380) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is CKEVQJNBTZDXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-18(15-2-1-5-19-11-15)21-8-6-20(7-9-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-5,10-11H,6-9,12-13H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-3-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-3-ylmethanone is sourced from PubChem (CID 704380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).