3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid

C16H23FN2O2 — CID 82352281

IUPAC3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid
SMILESCCN1CCN(C(CC(=O)O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-18-7-9-19(10-8-18)15(12-16(20)21)11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,21)
InChIKeyNBCPXJHETBMROH-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.85
Rot. Bonds6

About 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid

3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid (PubChem CID 82352281) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid.

Molecular Properties

Compound Name3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid
PubChem CID82352281
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid
SMILESCCN1CCN(C(CC(=O)O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-18-7-9-19(10-8-18)15(12-16(20)21)11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,21)
InChIKeyNBCPXJHETBMROH-UHFFFAOYSA-N
XLogP1.85
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hydrocinnamic acid, 3-(2'-methylpiperidino)propyl ester
CID 64914
(2R)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 10722183
(2S)-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-3-phenylpropanoic acid
CID 10746015
Methyl 2-[1-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]piperidin-2-yl]acetate
CID 47060318
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 53559965
(2R)-2-(dimethylamino)-3-(2-fluorophenyl)propanoicacid
CID 93698235
(2S)-2-(dimethylamino)-3-(4-fluorophenyl)propanoic acid
CID 93698236
(2R)-2-(dimethylamino)-3-(4-fluorophenyl)propanoicacid
CID 93698237
(2S)-2-(dimethylamino)-3-(3-fluorophenyl)propanoic acid
CID 94681766
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-phenylpropanoic acid
CID 20717319
4-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 5137900
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 53559964

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid?
The IUPAC name of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid (CID 82352281) is 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid.
What is the SMILES notation for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid?
The canonical SMILES for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid is CCN1CCN(C(CC(=O)O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid?
The InChIKey is NBCPXJHETBMROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-18-7-9-19(10-8-18)15(12-16(20)21)11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,20,21).
What are the key properties of 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid?
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid has a molecular weight of 294.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)butanoic acid is sourced from PubChem (CID 82352281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).