N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C16H27N5O2+2 — CID 2112858

IUPACN-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)19-15(23)18-14(22)12-20-8-10-21(11-9-20)13-6-4-5-7-17-13/h4-7H,8-12H2,1-3H3,(H2,18,19,22,23)/p+2
InChIKeyVJMXVBZKBLQFJJ-UHFFFAOYSA-P
MW321.43 g/mol
LogP-1.17
Rot. Bonds3

About N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 2112858) has the molecular formula C16H27N5O2+2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID2112858
Molecular FormulaC16H27N5O2+2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCC(C)(C)NC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H25N5O2/c1-16(2,3)19-15(23)18-14(22)12-20-8-10-21(11-9-20)13-6-4-5-7-17-13/h4-7H,8-12H2,1-3H3,(H2,18,19,22,23)/p+2
InChIKeyVJMXVBZKBLQFJJ-UHFFFAOYSA-P
XLogP-1.17
TPSA80.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8619861
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8023803
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2107329
N-(4-chloro-2-fluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7949059
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547273
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8546566
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 2112858) is N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is CC(C)(C)NC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is VJMXVBZKBLQFJJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H25N5O2/c1-16(2,3)19-15(23)18-14(22)12-20-8-10-21(11-9-20)13-6-4-5-7-17-13/h4-7H,8-12H2,1-3H3,(H2,18,19,22,23)/p+2.
What are the key properties of N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 321.43 g/mol, XLogP of -1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2112858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).