N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

C12H15IN3O2+ — CID 2657029

IUPACN-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESO=C1C[NH+](CC(=O)Nc2ccccc2I)CCN1
InChIInChI=1S/C12H14IN3O2/c13-9-3-1-2-4-10(9)15-12(18)8-16-6-5-14-11(17)7-16/h1-4H,5-8H2,(H,14,17)(H,15,18)/p+1
InChIKeyMTDGFFZYZVLZTG-UHFFFAOYSA-O
MW360.18 g/mol
LogP-0.76
Rot. Bonds3

About N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide

N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (PubChem CID 2657029) has the molecular formula C12H15IN3O2+ and a molecular weight of 360.18 g/mol. Its IUPAC name is N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
PubChem CID2657029
Molecular FormulaC12H15IN3O2+
Molecular Weight360.18 g/mol
Exact Mass360.02
IUPAC NameN-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
SMILESO=C1C[NH+](CC(=O)Nc2ccccc2I)CCN1
InChIInChI=1S/C12H14IN3O2/c13-9-3-1-2-4-10(9)15-12(18)8-16-6-5-14-11(17)7-16/h1-4H,5-8H2,(H,14,17)(H,15,18)/p+1
InChIKeyMTDGFFZYZVLZTG-UHFFFAOYSA-O
XLogP-0.76
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azocan-1-ium-1-yl)-N-(2-iodophenyl)acetamide
CID 2655331
N-(3-methylphenyl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]benzamide
CID 8549550
N-(4-chloro-2-methylphenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8963304
N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 2113838
2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(2-iodophenyl)acetamide
CID 8930854
N-[2-(2-fluorophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8549219
2-(3-oxopiperazin-1-ium-1-yl)-N-[(S)-phenyl(thiophen-2-yl)methyl]acetamide
CID 8549244
2-acetamido-N-(2-iodophenyl)acetamide
CID 60635742
[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55646238
4-(2-phenylethyl)piperazin-4-ium-2-one
CID 8547164
N-(2-iodophenyl)-2-piperidin-3-ylacetamide
CID 62676298
2-piperazine-1,4-diium-1-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2576082

Frequently Asked Questions

What is the IUPAC name of N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide (CID 2657029) is N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is O=C1C[NH+](CC(=O)Nc2ccccc2I)CCN1.
What is the InChIKey of N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
The InChIKey is MTDGFFZYZVLZTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14IN3O2/c13-9-3-1-2-4-10(9)15-12(18)8-16-6-5-14-11(17)7-16/h1-4H,5-8H2,(H,14,17)(H,15,18)/p+1.
What are the key properties of N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide?
N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide has a molecular weight of 360.18 g/mol, XLogP of -0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-iodophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2657029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).