2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone

C14H19IN2O — CID 55434759

IUPAC2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CNc2ccccc2I)C1
InChIInChI=1S/C14H19IN2O/c1-11-5-4-8-17(10-11)14(18)9-16-13-7-3-2-6-12(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3
InChIKeyKGAFZCOFRBSHCI-UHFFFAOYSA-N
MW358.22 g/mol
LogP2.96
Rot. Bonds3

About 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone

2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 55434759) has the molecular formula C14H19IN2O and a molecular weight of 358.22 g/mol. Its IUPAC name is 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID55434759
Molecular FormulaC14H19IN2O
Molecular Weight358.22 g/mol
Exact Mass358.05
IUPAC Name2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CNc2ccccc2I)C1
InChIInChI=1S/C14H19IN2O/c1-11-5-4-8-17(10-11)14(18)9-16-13-7-3-2-6-12(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3
InChIKeyKGAFZCOFRBSHCI-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 78782428
2-[2-(4-hydroxypiperidin-1-yl)anilino]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 94631571
methyl 2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]benzoate
CID 109006552
1-(3-methylpiperidin-1-yl)-2-[2-(trifluoromethyl)anilino]ethanone
CID 109006548
4-chloro-N-[2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]phenyl]benzamide
CID 55898345
2-[2-[[cyclohexyl(methyl)amino]methyl]anilino]-1-(3-methylpiperidin-1-yl)ethanone
CID 55345437
2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43037378
2-(2-iodoanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28878586
3-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032840
4-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]benzamide
CID 47123026
3-(2-methoxyanilino)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 109032853
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860

Frequently Asked Questions

What is the IUPAC name of 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone (CID 55434759) is 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CNc2ccccc2I)C1.
What is the InChIKey of 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is KGAFZCOFRBSHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O/c1-11-5-4-8-17(10-11)14(18)9-16-13-7-3-2-6-12(13)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3.
What are the key properties of 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone?
2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 358.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodoanilino)-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55434759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).