4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

C21H25N3O3 — CID 110344471

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N3O3/c25-21(24-12-10-23(11-13-24)20-5-1-2-9-22-20)6-3-4-17-7-8-18-19(16-17)27-15-14-26-18/h1-2,5,7-9,16H,3-4,6,10-15H2
InChIKeyRLSPOKYQBAYXDT-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.52
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 110344471) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID110344471
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCc1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H25N3O3/c25-21(24-12-10-23(11-13-24)20-5-1-2-9-22-20)6-3-4-17-7-8-18-19(16-17)27-15-14-26-18/h1-2,5,7-9,16H,3-4,6,10-15H2
InChIKeyRLSPOKYQBAYXDT-UHFFFAOYSA-N
XLogP2.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 38349515
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 113163250
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 8924523
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110297520
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 113198678
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 19009076
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
1-(4-benzylpiperazin-1-yl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 17496921

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (CID 110344471) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCc1ccc2c(c1)OCCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is RLSPOKYQBAYXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(24-12-10-23(11-13-24)20-5-1-2-9-22-20)6-3-4-17-7-8-18-19(16-17)27-15-14-26-18/h1-2,5,7-9,16H,3-4,6,10-15H2.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 367.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 110344471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).