3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

C22H24N3O2+ — CID 9111348

IUPAC3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H23N3O2/c26-22(25-16-14-24(15-17-25)21-8-4-5-13-23-21)12-10-19-9-11-20(27-19)18-6-2-1-3-7-18/h1-9,11,13H,10,12,14-17H2/p+1
InChIKeyXIFFIVWXGCRROP-UHFFFAOYSA-O
MW362.45 g/mol
LogP3.04
Rot. Bonds5

About 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one

3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 9111348) has the molecular formula C22H24N3O2+ and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
PubChem CID9111348
Molecular FormulaC22H24N3O2+
Molecular Weight362.45 g/mol
Exact Mass362.19
IUPAC Name3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C22H23N3O2/c26-22(25-16-14-24(15-17-25)21-8-4-5-13-23-21)12-10-19-9-11-20(27-19)18-6-2-1-3-7-18/h1-9,11,13H,10,12,14-17H2/p+1
InChIKeyXIFFIVWXGCRROP-UHFFFAOYSA-O
XLogP3.04
TPSA50.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-phenylfuran-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 22587446
3-(5-phenylfuran-2-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9114353
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 27041646
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
N-phenyl-2-[4-[3-(5-phenylfuran-2-yl)propanoyl]piperazin-1-yl]acetamide
CID 34435663
(2R)-4-[3-(5-phenylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124703973
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 120809401
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 9108423
1-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 31399591
N-butan-2-yl-2-[4-[3-(5-phenylfuran-2-yl)propanoyl]piperazin-1-yl]acetamide
CID 134043788
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one (CID 9111348) is 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XIFFIVWXGCRROP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N3O2/c26-22(25-16-14-24(15-17-25)21-8-4-5-13-23-21)12-10-19-9-11-20(27-19)18-6-2-1-3-7-18/h1-9,11,13H,10,12,14-17H2/p+1.
What are the key properties of 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one?
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 362.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 9111348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).