(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H28N4O+2 — CID 9406147

IUPAC(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N4O/c1-17(20(25)22(2)16-18-8-4-3-5-9-18)23-12-14-24(15-13-23)19-10-6-7-11-21-19/h3-11,17H,12-16H2,1-2H3/p+2/t17-/m0/s1
InChIKeyAAWRWFJDFWCYQJ-KRWDZBQOSA-P
MW340.47 g/mol
LogP0.25
Rot. Bonds5

About (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9406147) has the molecular formula C20H28N4O+2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9406147
Molecular FormulaC20H28N4O+2
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H26N4O/c1-17(20(25)22(2)16-18-8-4-3-5-9-18)23-12-14-24(15-13-23)19-10-6-7-11-21-19/h3-11,17H,12-16H2,1-2H3/p+2/t17-/m0/s1
InChIKeyAAWRWFJDFWCYQJ-KRWDZBQOSA-P
XLogP0.25
TPSA42.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-benzyl-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8004755
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446014
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8019042
(2S)-N-(4-chlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8012441
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8554223
(2S)-N-(3-acetylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8547240
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 2449157
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-1-one
CID 8619905
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
N-benzyl-N-methyl-2-(4-sulfamoylpiperazin-1-yl)propanamide
CID 86919646

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9406147) is (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)N(C)Cc1ccccc1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is AAWRWFJDFWCYQJ-KRWDZBQOSA-P. The full InChI is InChI=1S/C20H26N4O/c1-17(20(25)22(2)16-18-8-4-3-5-9-18)23-12-14-24(15-13-23)19-10-6-7-11-21-19/h3-11,17H,12-16H2,1-2H3/p+2/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 340.47 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9406147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).