[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C21H23N3O3 — CID 113198678

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H23N3O3/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)21(6-7-21)16-4-5-17-18(15-16)27-14-13-26-17/h1-5,8,15H,6-7,9-14H2
InChIKeyVKYOQMHNJMCLCG-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.23
Rot. Bonds3

About [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 113198678) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID113198678
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESO=C(N1CCN(c2ccccn2)CC1)C1(c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H23N3O3/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)21(6-7-21)16-4-5-17-18(15-16)27-14-13-26-17/h1-5,8,15H,6-7,9-14H2
InChIKeyVKYOQMHNJMCLCG-UHFFFAOYSA-N
XLogP2.23
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-phenylpiperazin-1-yl)methanone
CID 113198662
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-morpholin-4-ylmethanone
CID 113198624
[4-(4-fluorophenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 91959193
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 47718009
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18157484
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 110344471
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
bis[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanone
CID 19973671
[1-[5-(furan-2-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90502995
3-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110297520
[1-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90503589
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 46483094

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 113198678) is [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is O=C(N1CCN(c2ccccn2)CC1)C1(c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VKYOQMHNJMCLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-20(24-11-9-23(10-12-24)19-3-1-2-8-22-19)21(6-7-21)16-4-5-17-18(15-16)27-14-13-26-17/h1-5,8,15H,6-7,9-14H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 113198678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).