(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

C22H29FN3O2+ — CID 9430403

IUPAC(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-3-28-21-7-5-4-6-20(21)26-14-12-25(13-15-26)17(2)22(27)24-16-18-8-10-19(23)11-9-18/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyDVEISJULLXRDJV-KRWDZBQOSA-O
MW386.49 g/mol
LogP1.63
Rot. Bonds7

About (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide

(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 9430403) has the molecular formula C22H29FN3O2+ and a molecular weight of 386.49 g/mol. Its IUPAC name is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID9430403
Molecular FormulaC22H29FN3O2+
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-3-28-21-7-5-4-6-20(21)26-14-12-25(13-15-26)17(2)22(27)24-16-18-8-10-19(23)11-9-18/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1
InChIKeyDVEISJULLXRDJV-KRWDZBQOSA-O
XLogP1.63
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430341
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 78754849
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-2-(2-ethoxyphenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 41187411
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249328
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9432728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 9430403) is (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is CCOc1ccccc1N1CC[NH+]([C@@H](C)C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is DVEISJULLXRDJV-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H28FN3O2/c1-3-28-21-7-5-4-6-20(21)26-14-12-25(13-15-26)17(2)22(27)24-16-18-8-10-19(23)11-9-18/h4-11,17H,3,12-16H2,1-2H3,(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide?
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 386.49 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 9430403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).