2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C18H26F3IN4O — CID 109452450

IUPAC2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H25F3N4O.HI/c1-6-22-16(25-10-17(2,3)18(25,4)5)23-9-13(26)24-12-8-7-11(19)14(20)15(12)21;/h7-8H,6,9-10H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyUYLGAYLYPCULOK-UHFFFAOYSA-N
MW498.33 g/mol
LogP3.75
Rot. Bonds4

About 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 109452450) has the molecular formula C18H26F3IN4O and a molecular weight of 498.33 g/mol. Its IUPAC name is 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID109452450
Molecular FormulaC18H26F3IN4O
Molecular Weight498.33 g/mol
Exact Mass498.11
IUPAC Name2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H25F3N4O.HI/c1-6-22-16(25-10-17(2,3)18(25,4)5)23-9-13(26)24-12-8-7-11(19)14(20)15(12)21;/h7-8H,6,9-10H2,1-5H3,(H,22,23)(H,24,26);1H
InChIKeyUYLGAYLYPCULOK-UHFFFAOYSA-N
XLogP3.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.33
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 109452450) is 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is UYLGAYLYPCULOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O.HI/c1-6-22-16(25-10-17(2,3)18(25,4)5)23-9-13(26)24-12-8-7-11(19)14(20)15(12)21;/h7-8H,6,9-10H2,1-5H3,(H,22,23)(H,24,26);1H.
What are the key properties of 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 498.33 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109452450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).