2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C15H22F3IN4O — CID 110965889

IUPAC2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)(C)C.I
InChIInChI=1S/C15H21F3N4O.HI/c1-5-19-14(22-15(2,3)4)20-8-11(23)21-10-7-6-9(16)12(17)13(10)18;/h6-7H,5,8H2,1-4H3,(H,21,23)(H2,19,20,22);1H
InChIKeyZABOYKUTPBQJGP-UHFFFAOYSA-N
MW458.27 g/mol
LogP3.01
Rot. Bonds4

About 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 110965889) has the molecular formula C15H22F3IN4O and a molecular weight of 458.27 g/mol. Its IUPAC name is 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID110965889
Molecular FormulaC15H22F3IN4O
Molecular Weight458.27 g/mol
Exact Mass458.08
IUPAC Name2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)(C)C.I
InChIInChI=1S/C15H21F3N4O.HI/c1-5-19-14(22-15(2,3)4)20-8-11(23)21-10-7-6-9(16)12(17)13(10)18;/h6-7H,5,8H2,1-4H3,(H,21,23)(H2,19,20,22);1H
InChIKeyZABOYKUTPBQJGP-UHFFFAOYSA-N
XLogP3.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.27
LogP ≤ 53.01
H-Bond Donors ≤ 53
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

2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111126204
2-[[ethylamino-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111943024
2-[[[2-(2-butoxyethoxy)ethylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111693373
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111395272
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112
2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111170686
2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111276942
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111395273
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111898652

Frequently Asked Questions

What is the IUPAC name of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 110965889) is 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)(C)C.I.
What is the InChIKey of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is ZABOYKUTPBQJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O.HI/c1-5-19-14(22-15(2,3)4)20-8-11(23)21-10-7-6-9(16)12(17)13(10)18;/h6-7H,5,8H2,1-4H3,(H,21,23)(H2,19,20,22);1H.
What are the key properties of 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 458.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110965889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).