1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C21H25F3N4O2 — CID 111597788

IUPAC1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)30-19-7-5-17(6-8-19)14-27-20(25)26-13-16-1-3-18(4-2-16)15-28-9-11-29-12-10-28/h1-8H,9-15H2,(H3,25,26,27)
InChIKeyPRMAAIWXTZEPAP-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.02
Rot. Bonds7

About 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111597788) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111597788
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H25F3N4O2/c22-21(23,24)30-19-7-5-17(6-8-19)14-27-20(25)26-13-16-1-3-18(4-2-16)15-28-9-11-29-12-10-28/h1-8H,9-15H2,(H3,25,26,27)
InChIKeyPRMAAIWXTZEPAP-UHFFFAOYSA-N
XLogP3.02
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.02
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'}

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Related Compounds

2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111033518
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111803755
1-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598626
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598558
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 35973686
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808649
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111040863
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111597788) is 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is PRMAAIWXTZEPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-21(23,24)30-19-7-5-17(6-8-19)14-27-20(25)26-13-16-1-3-18(4-2-16)15-28-9-11-29-12-10-28/h1-8H,9-15H2,(H3,25,26,27).
What are the key properties of 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 422.45 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111597788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).