N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C16H26N4O2+2 — CID 8596788

IUPACN-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC[C@@H]1CCCO1
InChIInChI=1S/C16H24N4O2/c21-16(18-12-14-4-3-11-22-14)13-19-7-9-20(10-8-19)15-5-1-2-6-17-15/h1-2,5-6,14H,3-4,7-13H2,(H,18,21)/p+2/t14-/m0/s1
InChIKeyMOAQIOULTLKTSR-AWEZNQCLSA-P
MW306.41 g/mol
LogP-1.50
Rot. Bonds5

About N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8596788) has the molecular formula C16H26N4O2+2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8596788
Molecular FormulaC16H26N4O2+2
Molecular Weight306.41 g/mol
Exact Mass306.20
IUPAC NameN-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC[C@@H]1CCCO1
InChIInChI=1S/C16H24N4O2/c21-16(18-12-14-4-3-11-22-14)13-19-7-9-20(10-8-19)15-5-1-2-6-17-15/h1-2,5-6,14H,3-4,7-13H2,(H,18,21)/p+2/t14-/m0/s1
InChIKeyMOAQIOULTLKTSR-AWEZNQCLSA-P
XLogP-1.50
TPSA60.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-benzoylpiperazin-1-ium-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8596786
2-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8692224
2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8804598
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8599738
N-[[(2S)-oxolan-2-yl]methyl]-6-pyrrolidin-1-ylpyridin-1-ium-3-carboxamide
CID 7130464
N-(2-ethylphenyl)-2-[4-[[(2R)-oxolan-2-yl]methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9218376
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
2-[2-(aminomethyl)phenyl]-N-(oxolan-2-ylmethyl)acetamide
CID 81318520
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8545985
6-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]pyridin-1-ium-3-carboxamide
CID 7130482

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8596788) is N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2cccc[nH+]2)CC1)NC[C@@H]1CCCO1.
What is the InChIKey of N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is MOAQIOULTLKTSR-AWEZNQCLSA-P. The full InChI is InChI=1S/C16H24N4O2/c21-16(18-12-14-4-3-11-22-14)13-19-7-9-20(10-8-19)15-5-1-2-6-17-15/h1-2,5-6,14H,3-4,7-13H2,(H,18,21)/p+2/t14-/m0/s1.
What are the key properties of N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 306.41 g/mol, XLogP of -1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-oxolan-2-yl]methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8596788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).