2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone

C13H18IN3O — CID 28878586

IUPAC2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2ccccc2I)CC1
InChIInChI=1S/C13H18IN3O/c1-16-6-8-17(9-7-16)13(18)10-15-12-5-3-2-4-11(12)14/h2-5,15H,6-10H2,1H3
InChIKeyFHHWECYNZZZRKP-UHFFFAOYSA-N
MW359.21 g/mol
LogP1.48
Rot. Bonds3

About 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 28878586) has the molecular formula C13H18IN3O and a molecular weight of 359.21 g/mol. Its IUPAC name is 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID28878586
Molecular FormulaC13H18IN3O
Molecular Weight359.21 g/mol
Exact Mass359.05
IUPAC Name2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2ccccc2I)CC1
InChIInChI=1S/C13H18IN3O/c1-16-6-8-17(9-7-16)13(18)10-15-12-5-3-2-4-11(12)14/h2-5,15H,6-10H2,1H3
InChIKeyFHHWECYNZZZRKP-UHFFFAOYSA-N
XLogP1.48
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28583393
2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 55434759
1-(4-acetylpiperazin-1-yl)-2-(2-ethylanilino)ethanone
CID 108996156
2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
CID 43580632
2-(2,6-dibromoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107599059
2-(2-iodophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 61400060
1-(4-acetylpiperazin-1-yl)-2-(2-methoxyanilino)ethanone
CID 108996173
2-(2-methylanilino)-1-[4-(1-methylazetidin-3-yl)piperazin-1-yl]ethanone
CID 145048899
2-(2-chloro-5-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 107528417
2-(2,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28575998
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
2-(2-tert-butylanilino)-1-piperidin-1-ylethanone
CID 60685891

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone (CID 28878586) is 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2ccccc2I)CC1.
What is the InChIKey of 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FHHWECYNZZZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O/c1-16-6-8-17(9-7-16)13(18)10-15-12-5-3-2-4-11(12)14/h2-5,15H,6-10H2,1H3.
What are the key properties of 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 359.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 28878586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).