1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone

C19H21N3O3 — CID 15055623

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O3/c23-19(12-16-3-1-2-6-20-16)22-9-7-21(8-10-22)13-15-4-5-17-18(11-15)25-14-24-17/h1-6,11H,7-10,12-14H2
InChIKeyCBLUWHQZYXDISH-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.70
Rot. Bonds4

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone (PubChem CID 15055623) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
PubChem CID15055623
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O3/c23-19(12-16-3-1-2-6-20-16)22-9-7-21(8-10-22)13-15-4-5-17-18(11-15)25-14-24-17/h1-6,11H,7-10,12-14H2
InChIKeyCBLUWHQZYXDISH-UHFFFAOYSA-N
XLogP1.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 121086679
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-isoquinolin-1-ylsulfanylethanone
CID 3244359
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-2H-phthalazin-1-one
CID 4790924
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19293157
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110768964
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]hexan-1-one
CID 3309155
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone (CID 15055623) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is CBLUWHQZYXDISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(12-16-3-1-2-6-20-16)22-9-7-21(8-10-22)13-15-4-5-17-18(11-15)25-14-24-17/h1-6,11H,7-10,12-14H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 339.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 15055623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).