N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C18H24F3N5 — CID 176553239

IUPACN-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILES[H]/N=C/c1c(N)cccc1N/C(C)=N/C(NC)=C(\C=C\CCC)C(F)(F)F
InChIInChI=1S/C18H24F3N5/c1-4-5-6-8-14(18(19,20)21)17(24-3)26-12(2)25-16-10-7-9-15(23)13(16)11-22/h6-11,22,24H,4-5,23H2,1-3H3,(H,25,26)/b8-6+,17-14+,22-11+
InChIKeyUIRPHCORZJROFT-YLRAMCFHSA-N
MW367.42 g/mol
LogP4.45
Rot. Bonds7

About N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 176553239) has the molecular formula C18H24F3N5 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID176553239
Molecular FormulaC18H24F3N5
Molecular Weight367.42 g/mol
Exact Mass367.20
IUPAC NameN-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILES[H]/N=C/c1c(N)cccc1N/C(C)=N/C(NC)=C(\C=C\CCC)C(F)(F)F
InChIInChI=1S/C18H24F3N5/c1-4-5-6-8-14(18(19,20)21)17(24-3)26-12(2)25-16-10-7-9-15(23)13(16)11-22/h6-11,22,24H,4-5,23H2,1-3H3,(H,25,26)/b8-6+,17-14+,22-11+
InChIKeyUIRPHCORZJROFT-YLRAMCFHSA-N
XLogP4.45
TPSA86.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
CID 176553243
N-(3-amino-2-methanimidoylphenyl)-2-methylpropanamide
CID 156811982
2-methanimidoylbenzene-1,3-diamine
CID 88563224
[2-(3-amino-2-methanimidoylanilino)-2-methylpropyl]-methyl-oxoazanium
CID 176553260
2-methanimidoyl-3-prop-1-en-2-ylaniline
CID 169152001
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
4-N-(3-amino-2-methanimidoylphenyl)pyrimidine-2,4-diamine
CID 143557825
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
(Z)-N-thiophen-2-ylsulfonylhex-2-enamide
CID 97377755
3-(2-aminophenyl)-2-methanimidoyl-N-phenylaniline
CID 144892818
1-(4-amino-3-methanimidoyl-2-methylanilino)ethenethiol
CID 134297782
6-(3-amino-2-methanimidoylphenyl)pyridine-2-carbothioamide
CID 145401444

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 176553239) is N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is [H]/N=C/c1c(N)cccc1N/C(C)=N/C(NC)=C(\C=C\CCC)C(F)(F)F.
What is the InChIKey of N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is UIRPHCORZJROFT-YLRAMCFHSA-N. The full InChI is InChI=1S/C18H24F3N5/c1-4-5-6-8-14(18(19,20)21)17(24-3)26-12(2)25-16-10-7-9-15(23)13(16)11-22/h6-11,22,24H,4-5,23H2,1-3H3,(H,25,26)/b8-6+,17-14+,22-11+.
What are the key properties of N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 367.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methanimidoylphenyl)-N'-[(1E,3E)-1-(methylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 176553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).