(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

C21H26ClFN3O2+ — CID 9430341

IUPAC(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-3-28-20-7-5-4-6-19(20)26-12-10-25(11-13-26)15(2)21(27)24-16-8-9-18(23)17(22)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyIXJARBMCLLZNTG-OAHLLOKOSA-O
MW406.91 g/mol
LogP2.61
Rot. Bonds6

About (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 9430341) has the molecular formula C21H26ClFN3O2+ and a molecular weight of 406.91 g/mol. Its IUPAC name is (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID9430341
Molecular FormulaC21H26ClFN3O2+
Molecular Weight406.91 g/mol
Exact Mass406.17
IUPAC Name(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESCCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H25ClFN3O2/c1-3-28-20-7-5-4-6-19(20)26-12-10-25(11-13-26)15(2)21(27)24-16-8-9-18(23)17(22)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1
InChIKeyIXJARBMCLLZNTG-OAHLLOKOSA-O
XLogP2.61
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430279
ethyl 4-[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]piperazin-4-ium-1-carboxylate
CID 9431134
(2R)-N-(2,6-dimethylphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430413
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403
(2R)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-(2-phenylphenyl)propanamide
CID 7922114
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9430399
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,4-difluorophenyl)propanamide
CID 9444962
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(3-methylphenyl)propanamide
CID 2562903
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 9430341) is (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is CCOc1ccccc1N1CC[NH+]([C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is IXJARBMCLLZNTG-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H25ClFN3O2/c1-3-28-20-7-5-4-6-19(20)26-12-10-25(11-13-26)15(2)21(27)24-16-8-9-18(23)17(22)14-16/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,27)/p+1/t15-/m1/s1.
What are the key properties of (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 406.91 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-chloro-4-fluorophenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9430341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).