(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone

C22H22FN2O2+ — CID 9071291

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H21FN2O2/c23-19-8-6-18(7-9-19)20-10-11-21(27-20)22(26)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2/p+1
InChIKeyAQENDGAQVRNSCF-UHFFFAOYSA-O
MW365.43 g/mol
LogP2.63
Rot. Bonds4

About (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone (PubChem CID 9071291) has the molecular formula C22H22FN2O2+ and a molecular weight of 365.43 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone
PubChem CID9071291
Molecular FormulaC22H22FN2O2+
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C22H21FN2O2/c23-19-8-6-18(7-9-19)20-10-11-21(27-20)22(26)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2/p+1
InChIKeyAQENDGAQVRNSCF-UHFFFAOYSA-O
XLogP2.63
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 8530428
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
[5-(4-fluorophenyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17447640
[5-(4-fluorophenyl)furan-2-yl]-morpholin-4-ylmethanone
CID 4307207
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[5-(4-fluorophenyl)furan-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51193185
[4-(2-ethoxyphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 35514584
1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
CID 35610778
[5-(4-fluorophenyl)furan-2-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694888
(4-methylpiperazin-1-yl)-(5-phenylfuran-2-yl)methanone;hydrochloride
CID 163329487
[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51238675

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone (CID 9071291) is (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc(F)cc2)o1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone?
The InChIKey is AQENDGAQVRNSCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21FN2O2/c23-19-8-6-18(7-9-19)20-10-11-21(27-20)22(26)25-14-12-24(13-15-25)16-17-4-2-1-3-5-17/h1-11H,12-16H2/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone has a molecular weight of 365.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[5-(4-fluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 9071291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).