2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C14H18F3IN4O2 — CID 110913513

IUPAC2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCC1CCCO1
InChIInChI=1S/C14H17F3N4O2.HI/c15-9-3-4-10(13(17)12(9)16)21-11(22)7-20-14(18)19-6-8-2-1-5-23-8;/h3-4,8H,1-2,5-7H2,(H,21,22)(H3,18,19,20);1H
InChIKeyAHGGSEHHDMEBFX-UHFFFAOYSA-N
MW458.22 g/mol
LogP1.74
Rot. Bonds5

About 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 110913513) has the molecular formula C14H18F3IN4O2 and a molecular weight of 458.22 g/mol. Its IUPAC name is 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
PubChem CID110913513
Molecular FormulaC14H18F3IN4O2
Molecular Weight458.22 g/mol
Exact Mass458.04
IUPAC Name2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
SMILESI.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCC1CCCO1
InChIInChI=1S/C14H17F3N4O2.HI/c15-9-3-4-10(13(17)12(9)16)21-11(22)7-20-14(18)19-6-8-2-1-5-23-8;/h3-4,8H,1-2,5-7H2,(H,21,22)(H3,18,19,20);1H
InChIKeyAHGGSEHHDMEBFX-UHFFFAOYSA-N
XLogP1.74
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.22
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-N-(oxolan-2-ylmethyl)-4-N-(2,3,4-trifluorophenyl)benzene-1,4-dicarboxamide
CID 109045697
methyl-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550006
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 110913403
methyl-[[(2R)-oxan-2-yl]methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197476
3-[acetyl(oxolan-2-ylmethyl)amino]-N-(2,3,4-trifluorophenyl)propanamide
CID 113117440
2-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111138849
1-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 47083307
1-(4-chloro-2-fluorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 28946591
1-ethyl-1-[[(2S)-oxolan-2-yl]methyl]-3-(2,3,4-trifluorophenyl)urea
CID 95258347
N'-(2,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)propanediamide
CID 108943767
2-[[2-[4,5-dimethyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 42918651
N-(oxolan-2-ylmethyl)-6-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109344046

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 110913513) is 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is I.N/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCC1CCCO1.
What is the InChIKey of 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
The InChIKey is AHGGSEHHDMEBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2.HI/c15-9-3-4-10(13(17)12(9)16)21-11(22)7-20-14(18)19-6-8-2-1-5-23-8;/h3-4,8H,1-2,5-7H2,(H,21,22)(H3,18,19,20);1H.
What are the key properties of 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?
2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 458.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(oxolan-2-ylmethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 110913513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).