2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C18H19N3O3 — CID 110854804

IUPAC2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O3/c22-17(12-14-4-3-5-15-18(14)24-13-23-15)21-10-8-20(9-11-21)16-6-1-2-7-19-16/h1-7H,8-13H2
InChIKeyGCDYQKPNGMTPQH-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.70
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 110854804) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID110854804
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1cccc2c1OCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O3/c22-17(12-14-4-3-5-15-18(14)24-13-23-15)21-10-8-20(9-11-21)16-6-1-2-7-19-16/h1-7H,8-13H2
InChIKeyGCDYQKPNGMTPQH-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
2-(1,3-benzodioxol-4-yl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 110849867
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
2-(2,4-dimethyl-1,3-oxazol-5-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110680076
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8004063
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 110854804) is 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1cccc2c1OCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is GCDYQKPNGMTPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(12-14-4-3-5-15-18(14)24-13-23-15)21-10-8-20(9-11-21)16-6-1-2-7-19-16/h1-7H,8-13H2.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 325.37 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 110854804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).