N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

C25H33F3N6 — CID 176553243

IUPACN-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILES[H]/N=C/c1c(N/C(C)=N/C(NC2CCC2)=C(\C=C\CCC)C(F)(F)F)cccc1NC(C)(C)C#N
InChIInChI=1S/C25H33F3N6/c1-5-6-7-12-20(25(26,27)28)23(33-18-10-8-11-18)32-17(2)31-21-13-9-14-22(19(21)15-29)34-24(3,4)16-30/h7,9,12-15,18,29,33-34H,5-6,8,10-11H2,1-4H3,(H,31,32)/b12-7+,23-20-,29-15+
InChIKeyWXPSLXXMLGLIEZ-HWSZZPHESA-N
MW474.58 g/mol
LogP6.50
Rot. Bonds10

About N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide

N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (PubChem CID 176553243) has the molecular formula C25H33F3N6 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
PubChem CID176553243
Molecular FormulaC25H33F3N6
Molecular Weight474.58 g/mol
Exact Mass474.27
IUPAC NameN-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide
SMILES[H]/N=C/c1c(N/C(C)=N/C(NC2CCC2)=C(\C=C\CCC)C(F)(F)F)cccc1NC(C)(C)C#N
InChIInChI=1S/C25H33F3N6/c1-5-6-7-12-20(25(26,27)28)23(33-18-10-8-11-18)32-17(2)31-21-13-9-14-22(19(21)15-29)34-24(3,4)16-30/h7,9,12-15,18,29,33-34H,5-6,8,10-11H2,1-4H3,(H,31,32)/b12-7+,23-20-,29-15+
InChIKeyWXPSLXXMLGLIEZ-HWSZZPHESA-N
XLogP6.50
TPSA96.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The IUPAC name of N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide (CID 176553243) is N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is [H]/N=C/c1c(N/C(C)=N/C(NC2CCC2)=C(\C=C\CCC)C(F)(F)F)cccc1NC(C)(C)C#N.
What is the InChIKey of N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
The InChIKey is WXPSLXXMLGLIEZ-HWSZZPHESA-N. The full InChI is InChI=1S/C25H33F3N6/c1-5-6-7-12-20(25(26,27)28)23(33-18-10-8-11-18)32-17(2)31-21-13-9-14-22(19(21)15-29)34-24(3,4)16-30/h7,9,12-15,18,29,33-34H,5-6,8,10-11H2,1-4H3,(H,31,32)/b12-7+,23-20-,29-15+.
What are the key properties of N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide?
N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide has a molecular weight of 474.58 g/mol, XLogP of 6.50, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanopropan-2-ylamino)-2-methanimidoylphenyl]-N'-[(1E,3E)-1-(cyclobutylamino)-2-(trifluoromethyl)hepta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 176553243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).