2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone

C21H25N3O3 — CID 127323032

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
SMILESCC(c1cccnc1)N1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O3/c1-16(18-3-2-6-22-15-18)23-7-9-24(10-8-23)21(25)14-17-4-5-19-20(13-17)27-12-11-26-19/h2-6,13,15-16H,7-12,14H2,1H3
InChIKeyCLMPSQOHEXMDPE-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.30
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone (PubChem CID 127323032) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
PubChem CID127323032
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone
SMILESCC(c1cccnc1)N1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H25N3O3/c1-16(18-3-2-6-22-15-18)23-7-9-24(10-8-23)21(25)14-17-4-5-19-20(13-17)27-12-11-26-19/h2-6,13,15-16H,7-12,14H2,1H3
InChIKeyCLMPSQOHEXMDPE-UHFFFAOYSA-N
XLogP2.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]propan-1-one
CID 87038067
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethoxy-1-pyridin-3-ylethyl)acetamide
CID 86794050
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R)-2,2-dimethoxy-1-pyridin-3-ylethyl]acetamide
CID 99784502
2-pyridin-3-yl-1-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 75507878
2-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]propanoic acid
CID 62691390
1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1-[4-[(1R)-1-pyridin-3-ylethyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 96549454
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110803856
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803001
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 56810771
(1-aminocyclopropyl)-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]methanone;trihydrochloride
CID 119903305

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone (CID 127323032) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone is CC(c1cccnc1)N1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is CLMPSQOHEXMDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-16(18-3-2-6-22-15-18)23-7-9-24(10-8-23)21(25)14-17-4-5-19-20(13-17)27-12-11-26-19/h2-6,13,15-16H,7-12,14H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1-pyridin-3-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 127323032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).