N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

C18H23N5O3+2 — CID 8547273

IUPACN-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H21N5O3/c1-14-5-4-6-15(23(25)26)18(14)20-17(24)13-21-9-11-22(12-10-21)16-7-2-3-8-19-16/h2-8H,9-13H2,1H3,(H,20,24)/p+2
InChIKeyFBTGELMJXINSQV-UHFFFAOYSA-P
MW357.41 g/mol
LogP0.06
Rot. Bonds5

About N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide

N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8547273) has the molecular formula C18H23N5O3+2 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
PubChem CID8547273
Molecular FormulaC18H23N5O3+2
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H21N5O3/c1-14-5-4-6-15(23(25)26)18(14)20-17(24)13-21-9-11-22(12-10-21)16-7-2-3-8-19-16/h2-8H,9-13H2,1H3,(H,20,24)/p+2
InChIKeyFBTGELMJXINSQV-UHFFFAOYSA-P
XLogP0.06
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931602
N-(4-chloro-2-methylphenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8547275
methyl 4-methyl-3-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzoate
CID 8545947
N-(2,3-dichlorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7104210
N-(5-methyl-1,3-thiazol-2-yl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 7223874
N-[(4-methylphenyl)methyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2114114
N-(tert-butylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 2112858
N-(2-methyl-6-nitrophenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903623
N,N-dimethyl-4-[[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8546386
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8704673
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 6958621
N-(2,6-dimethylphenyl)-2-[4-(3-methyl-4-nitrobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 9021440

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide (CID 8547273) is N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is FBTGELMJXINSQV-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H21N5O3/c1-14-5-4-6-15(23(25)26)18(14)20-17(24)13-21-9-11-22(12-10-21)16-7-2-3-8-19-16/h2-8H,9-13H2,1H3,(H,20,24)/p+2.
What are the key properties of N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide?
N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 357.41 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-nitrophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8547273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).