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

C16H27N5O2+2 — CID 8619861

IUPACN-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCCCNC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-3-7-18-16(23)19-15(22)13-20-9-11-21(12-10-20)14-6-4-5-8-17-14/h4-6,8H,2-3,7,9-13H2,1H3,(H2,18,19,22,23)/p+2
InChIKeyAFCKRVXFMIEAAQ-UHFFFAOYSA-P
MW321.43 g/mol
LogP-1.17
Rot. Bonds6

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

N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8619861) has the molecular formula C16H27N5O2+2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8619861
Molecular FormulaC16H27N5O2+2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCCCCNC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C16H25N5O2/c1-2-3-7-18-16(23)19-15(22)13-20-9-11-21(12-10-20)14-6-4-5-8-17-14/h4-6,8H,2-3,7,9-13H2,1H3,(H2,18,19,22,23)/p+2
InChIKeyAFCKRVXFMIEAAQ-UHFFFAOYSA-P
XLogP-1.17
TPSA80.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8616442
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8023803
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619760
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 8619465
N'-[2-(4-chlorophenoxy)acetyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetohydrazide
CID 8548671
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947

Frequently Asked Questions

What is the IUPAC name of N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8619861) is N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is CCCCNC(=O)NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is AFCKRVXFMIEAAQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H25N5O2/c1-2-3-7-18-16(23)19-15(22)13-20-9-11-21(12-10-20)14-6-4-5-8-17-14/h4-6,8H,2-3,7,9-13H2,1H3,(H2,18,19,22,23)/p+2.
What are the key properties of N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(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, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8619861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).