(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H26N4O2+2 — CID 8547240

IUPAC(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1
InChIInChI=1S/C20H24N4O2/c1-15(20(26)22-18-7-5-6-17(14-18)16(2)25)23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/p+2/t15-/m0/s1
InChIKeyAGHCJJGWBUXZBC-HNNXBMFYSA-P
MW354.45 g/mol
LogP0.44
Rot. Bonds5

About (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 8547240) has the molecular formula C20H26N4O2+2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID8547240
Molecular FormulaC20H26N4O2+2
Molecular Weight354.45 g/mol
Exact Mass354.20
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1
InChIInChI=1S/C20H24N4O2/c1-15(20(26)22-18-7-5-6-17(14-18)16(2)25)23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/p+2/t15-/m0/s1
InChIKeyAGHCJJGWBUXZBC-HNNXBMFYSA-P
XLogP0.44
TPSA67.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-(4-acetylpiperazin-1-ium-1-yl)propanamide
CID 8904387
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2R)-N-(3-acetylphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2612747
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2R)-N-(3-acetylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 8745871
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-(3-methoxyphenyl)-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propanamide
CID 9288296
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 8547240) is (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)[NH+]2CCN(c3cccc[nH+]3)CC2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is AGHCJJGWBUXZBC-HNNXBMFYSA-P. The full InChI is InChI=1S/C20H24N4O2/c1-15(20(26)22-18-7-5-6-17(14-18)16(2)25)23-10-12-24(13-11-23)19-8-3-4-9-21-19/h3-9,14-15H,10-13H2,1-2H3,(H,22,26)/p+2/t15-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 354.45 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8547240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).