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

C16H31F3N4O — CID 111500203

IUPAC2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C
InChIInChI=1S/C16H31F3N4O/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)
InChIKeyZLPLPQXFXDBZHU-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.78
Rot. Bonds9

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

2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111500203) has the molecular formula C16H31F3N4O and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111500203
Molecular FormulaC16H31F3N4O
Molecular Weight352.45 g/mol
Exact Mass352.24
IUPAC Name2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C
InChIInChI=1S/C16H31F3N4O/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)
InChIKeyZLPLPQXFXDBZHU-UHFFFAOYSA-N
XLogP2.78
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.78
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'}

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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?
The IUPAC name of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111500203) is 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC(C)CCCC(C)C.
What is the InChIKey of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is ZLPLPQXFXDBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O/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).
What are the key properties of 2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 352.45 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 111500203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).