2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C16H24F3IN4O3 — CID 111819701

IUPAC2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(=O)N(C)CC(F)(F)F)c1.I
InChIInChI=1S/C16H23F3N4O3.HI/c1-4-25-11-6-7-13(26-5-2)12(8-11)22-15(20)21-9-14(24)23(3)10-16(17,18)19;/h6-8H,4-5,9-10H2,1-3H3,(H3,20,21,22);1H
InChIKeyYONOPNDBRHUMBG-UHFFFAOYSA-N
MW504.29 g/mol
LogP2.85
Rot. Bonds8

About 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111819701) has the molecular formula C16H24F3IN4O3 and a molecular weight of 504.29 g/mol. Its IUPAC name is 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111819701
Molecular FormulaC16H24F3IN4O3
Molecular Weight504.29 g/mol
Exact Mass504.08
IUPAC Name2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(=O)N(C)CC(F)(F)F)c1.I
InChIInChI=1S/C16H23F3N4O3.HI/c1-4-25-11-6-7-13(26-5-2)12(8-11)22-15(20)21-9-14(24)23(3)10-16(17,18)19;/h6-8H,4-5,9-10H2,1-3H3,(H3,20,21,22);1H
InChIKeyYONOPNDBRHUMBG-UHFFFAOYSA-N
XLogP2.85
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
2-[[amino-(2,6-diethylanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111819634
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
2-[2-[butyl(methyl)amino]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111802352
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111801115
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[[2-(dimethylamino)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111055998

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111819701) is 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC(=O)N(C)CC(F)(F)F)c1.I.
What is the InChIKey of 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is YONOPNDBRHUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O3.HI/c1-4-25-11-6-7-13(26-5-2)12(8-11)22-15(20)21-9-14(24)23(3)10-16(17,18)19;/h6-8H,4-5,9-10H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 504.29 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111819701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).