1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

C19H22FN2O3+ — CID 7162005

IUPAC1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1c(O)ccc(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C19H21FN2O3/c1-13-17(23)7-6-16(19(13)25)18(24)12-21-8-10-22(11-9-21)15-4-2-14(20)3-5-15/h2-7,23,25H,8-12H2,1H3/p+1
InChIKeyCIXVSEUWYFGRKJ-UHFFFAOYSA-O
MW345.39 g/mol
LogP1.13
Rot. Bonds4

About 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone

1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (PubChem CID 7162005) has the molecular formula C19H22FN2O3+ and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
PubChem CID7162005
Molecular FormulaC19H22FN2O3+
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
SMILESCc1c(O)ccc(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C19H21FN2O3/c1-13-17(23)7-6-16(19(13)25)18(24)12-21-8-10-22(11-9-21)15-4-2-14(20)3-5-15/h2-7,23,25H,8-12H2,1H3/p+1
InChIKeyCIXVSEUWYFGRKJ-UHFFFAOYSA-O
XLogP1.13
TPSA65.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]ethanone
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1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185127
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
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N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135748100
N-(3,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6958471
N'-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetyl]benzohydrazide
CID 8703830
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone (CID 7162005) is 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is Cc1c(O)ccc(C(=O)C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
The InChIKey is CIXVSEUWYFGRKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21FN2O3/c1-13-17(23)7-6-16(19(13)25)18(24)12-21-8-10-22(11-9-21)15-4-2-14(20)3-5-15/h2-7,23,25H,8-12H2,1H3/p+1.
What are the key properties of 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone?
1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone has a molecular weight of 345.39 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 7162005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).