4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide

C25H26F3N3O — CID 143634126

IUPAC4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
SMILESCCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H26F3N3O/c1-2-15-30-16-18-3-9-22(10-4-18)24(29)31-32-17-19-5-7-20(8-6-19)21-11-13-23(14-12-21)25(26,27)28/h3-14,30H,2,15-17H2,1H3,(H2,29,31)
InChIKeySNBYYGQWTIODKU-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.71
Rot. Bonds9

About 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide

4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 143634126) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID143634126
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
SMILESCCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H26F3N3O/c1-2-15-30-16-18-3-9-22(10-4-18)24(29)31-32-17-19-5-7-20(8-6-19)21-11-13-23(14-12-21)25(26,27)28/h3-14,30H,2,15-17H2,1H3,(H2,29,31)
InChIKeySNBYYGQWTIODKU-UHFFFAOYSA-N
XLogP5.71
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(E)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570480
3-[[4-[(E)-C-methyl-N-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 71719476
2,6-bis(4-methylphenyl)-N-phenylmethoxypiperidin-4-imine
CID 45267782
N'-[(2-fluorophenyl)methoxy]-2-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 75939506
3-[[4-[(Z)-C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 11259949
3-[[4-[(Z)-C-methyl-N-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 11431355
3-[[4-[(E)-C-methyl-N-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 57570489
3-[[4-[C-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 72773269
3-[[4-[C-methyl-N-[[4-[3-(trifluoromethyl)phenyl]phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanoic acid
CID 72958786
4-[[4-[(E)-N-[[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]phenyl]methylamino]butan-2-one
CID 89097113
3-[[4-[(E)-C-methyl-N-[[4-phenyl-2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
CID 126659331
3-[[2-ethyl-4-[(E)-C-methyl-N-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]methylamino]propanal
CID 126659413

Frequently Asked Questions

What is the IUPAC name of 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide (CID 143634126) is 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide is CCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is SNBYYGQWTIODKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-2-15-30-16-18-3-9-22(10-4-18)24(29)31-32-17-19-5-7-20(8-6-19)21-11-13-23(14-12-21)25(26,27)28/h3-14,30H,2,15-17H2,1H3,(H2,29,31).
What are the key properties of 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 441.50 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 143634126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).