3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide

C21H27ClN3O2+ — CID 3694492

IUPAC3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CC[NH+]1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-20-6-4-3-5-19(20)23-21(26)11-12-24-13-15-25(16-14-24)18-9-7-17(22)8-10-18/h3-10H,2,11-16H2,1H3,(H,23,26)/p+1
InChIKeyXITSAAVLNYZJAK-UHFFFAOYSA-O
MW388.92 g/mol
LogP2.47
Rot. Bonds7

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

3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (PubChem CID 3694492) has the molecular formula C21H27ClN3O2+ and a molecular weight of 388.92 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
PubChem CID3694492
Molecular FormulaC21H27ClN3O2+
Molecular Weight388.92 g/mol
Exact Mass388.18
IUPAC Name3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CC[NH+]1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H26ClN3O2/c1-2-27-20-6-4-3-5-19(20)23-21(26)11-12-24-13-15-25(16-14-24)18-9-7-17(22)8-10-18/h3-10H,2,11-16H2,1H3,(H,23,26)/p+1
InChIKeyXITSAAVLNYZJAK-UHFFFAOYSA-O
XLogP2.47
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[3-(2-methoxyanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 3822869
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 5004457
N-(2-ethoxyphenyl)-3-(4-piperidin-1-ylanilino)propanamide
CID 109039758
ethyl 4-[3-(2-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4745816
3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917
3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7460118
(2S)-N-(2-ethoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9461943
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 7955819
2-[4-(2,5-dichlorophenyl)piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 163391607
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 2075755
N-(2-methoxyphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 7738758
N-(2-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)propanamide
CID 109017715

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide (CID 3694492) is 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)CC[NH+]1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
The InChIKey is XITSAAVLNYZJAK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O2/c1-2-27-20-6-4-3-5-19(20)23-21(26)11-12-24-13-15-25(16-14-24)18-9-7-17(22)8-10-18/h3-10H,2,11-16H2,1H3,(H,23,26)/p+1.
What are the key properties of 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide?
3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide has a molecular weight of 388.92 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 3694492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).