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

C26H28F3N3O2 — CID 143634125

IUPACformaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
SMILESC=O.CCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H26F3N3O.CH2O/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;1-2/h3-14,30H,2,15-17H2,1H3,(H2,29,31);1H2
InChIKeyYMLRDYRTMPQSNO-UHFFFAOYSA-N
MW471.52 g/mol
LogP5.52
Rot. Bonds9

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

formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide (PubChem CID 143634125) has the molecular formula C26H28F3N3O2 and a molecular weight of 471.52 g/mol. Its IUPAC name is formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Nameformaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
PubChem CID143634125
Molecular FormulaC26H28F3N3O2
Molecular Weight471.52 g/mol
Exact Mass471.21
IUPAC Nameformaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide
SMILESC=O.CCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C25H26F3N3O.CH2O/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;1-2/h3-14,30H,2,15-17H2,1H3,(H2,29,31);1H2
InChIKeyYMLRDYRTMPQSNO-UHFFFAOYSA-N
XLogP5.52
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The IUPAC name of formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide (CID 143634125) is formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The canonical SMILES for formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide is C=O.CCCNCc1ccc(/C(N)=N/OCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
The InChIKey is YMLRDYRTMPQSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O.CH2O/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;1-2/h3-14,30H,2,15-17H2,1H3,(H2,29,31);1H2.
What are the key properties of formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide?
formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide has a molecular weight of 471.52 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;4-(propylaminomethyl)-N'-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 143634125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).