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

C16H32F3IN4O — CID 111500202

IUPAC2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H31F3N4O.HI/c1-6-20-15(22-13(4)9-7-8-12(2)3)21-10-14(24)23(5)11-16(17,18)19;/h12-13H,6-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyURQRYZLYZAAPAJ-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.39
Rot. Bonds9

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

2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111500202) has the molecular formula C16H32F3IN4O and a molecular weight of 480.36 g/mol. Its IUPAC name is 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111500202
Molecular FormulaC16H32F3IN4O
Molecular Weight480.36 g/mol
Exact Mass480.16
IUPAC Name2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C.I
InChIInChI=1S/C16H31F3N4O.HI/c1-6-20-15(22-13(4)9-7-8-12(2)3)21-10-14(24)23(5)11-16(17,18)19;/h12-13H,6-11H2,1-5H3,(H2,20,21,22);1H
InChIKeyURQRYZLYZAAPAJ-UHFFFAOYSA-N
XLogP3.39
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.39
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-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111500202) is 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C.I.
What is the InChIKey of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is URQRYZLYZAAPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O.HI/c1-6-20-15(22-13(4)9-7-8-12(2)3)21-10-14(24)23(5)11-16(17,18)19;/h12-13H,6-11H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111500202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).