2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C12H22F3IN4O — CID 111464973

IUPAC2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(=O)N(C)CC(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-9-3-5-19(6-4-9)11(16)17-7-10(20)18(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17);1H
InChIKeyCELLDRZWAUZXNK-UHFFFAOYSA-N
MW422.23 g/mol
LogP1.67
Rot. Bonds3

About 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111464973) has the molecular formula C12H22F3IN4O and a molecular weight of 422.23 g/mol. Its IUPAC name is 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111464973
Molecular FormulaC12H22F3IN4O
Molecular Weight422.23 g/mol
Exact Mass422.08
IUPAC Name2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCC1CCN(/C(N)=N/CC(=O)N(C)CC(F)(F)F)CC1.I
InChIInChI=1S/C12H21F3N4O.HI/c1-9-3-5-19(6-4-9)11(16)17-7-10(20)18(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17);1H
InChIKeyCELLDRZWAUZXNK-UHFFFAOYSA-N
XLogP1.67
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[amino(piperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819691
2-[[amino(morpholin-4-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111819646
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819681
(3R)-3-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 97023650
tert-butyl N-[3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117825
2-[[amino-(cyclobutylmethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111819698
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-(cyanomethyl)acetamide
CID 120967432
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-prop-2-ynylacetamide
CID 110930318
N'-(2-ethylbutyl)-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111800631
N'-[2-[ethyl(methyl)amino]ethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110920495
4-methyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]piperidine-1-carboximidamide
CID 111752905
4-methyl-N'-[2-(4-methylpiperidin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 110920423

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111464973) is 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CC1CCN(/C(N)=N/CC(=O)N(C)CC(F)(F)F)CC1.I.
What is the InChIKey of 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is CELLDRZWAUZXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O.HI/c1-9-3-5-19(6-4-9)11(16)17-7-10(20)18(2)8-12(13,14)15;/h9H,3-8H2,1-2H3,(H2,16,17);1H.
What are the key properties of 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 422.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111464973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).