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

C14H20F3IN4O — CID 111126204

IUPAC2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)C.I
InChIInChI=1S/C14H19F3N4O.HI/c1-4-18-14(20-8(2)3)19-7-11(22)21-10-6-5-9(15)12(16)13(10)17;/h5-6,8H,4,7H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKFLLRDIGVFYROY-UHFFFAOYSA-N
MW444.24 g/mol
LogP2.62
Rot. Bonds5

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

2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111126204) has the molecular formula C14H20F3IN4O and a molecular weight of 444.24 g/mol. Its IUPAC name is 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID111126204
Molecular FormulaC14H20F3IN4O
Molecular Weight444.24 g/mol
Exact Mass444.06
IUPAC Name2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)C.I
InChIInChI=1S/C14H19F3N4O.HI/c1-4-18-14(20-8(2)3)19-7-11(22)21-10-6-5-9(15)12(16)13(10)17;/h5-6,8H,4,7H2,1-3H3,(H,21,22)(H2,18,19,20);1H
InChIKeyKFLLRDIGVFYROY-UHFFFAOYSA-N
XLogP2.62
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.24
LogP ≤ 52.62
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-(3-methylbutylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 110978271
2-[[(tert-butylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 110965889
2-[[ethylamino-(4-methylpentylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111943024
2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111691783
2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111681375
2-[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111898652
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-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111199112
2-[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111258385
2-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111170686
2-[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111575829

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111126204) is 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NC(C)C.I.
What is the InChIKey of 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is KFLLRDIGVFYROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O.HI/c1-4-18-14(20-8(2)3)19-7-11(22)21-10-6-5-9(15)12(16)13(10)17;/h5-6,8H,4,7H2,1-3H3,(H,21,22)(H2,18,19,20);1H.
What are the key properties of 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 444.24 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111126204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).