2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C14H28F3IN4O — CID 111819651

IUPAC2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-10(2)6-5-7-11(3)20-13(18)19-8-12(22)21(4)9-14(15,16)17;/h10-11H,5-9H2,1-4H3,(H3,18,19,20);1H
InChIKeyDAZLPPYNDPIUAY-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.74
Rot. Bonds8

About 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111819651) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111819651
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CC(=O)N(C)CC(F)(F)F.I
InChIInChI=1S/C14H27F3N4O.HI/c1-10(2)6-5-7-11(3)20-13(18)19-8-12(22)21(4)9-14(15,16)17;/h10-11H,5-9H2,1-4H3,(H3,18,19,20);1H
InChIKeyDAZLPPYNDPIUAY-UHFFFAOYSA-N
XLogP2.74
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111819651) is 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CC(=O)N(C)CC(F)(F)F.I.
What is the InChIKey of 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is DAZLPPYNDPIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-10(2)6-5-7-11(3)20-13(18)19-8-12(22)21(4)9-14(15,16)17;/h10-11H,5-9H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111819651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).