1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C22H27F3N4O2 — CID 111803755

IUPAC1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H27F3N4O2/c23-22(24,25)31-20-7-5-17(6-8-20)14-28-21(26)27-13-16-1-3-18(4-2-16)15-29-11-9-19(30)10-12-29/h1-8,19,30H,9-15H2,(H3,26,27,28)
InChIKeyOPTZOXSBHVXIPQ-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.15
Rot. Bonds7

About 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111803755) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111803755
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCC(O)CC2)cc1
InChIInChI=1S/C22H27F3N4O2/c23-22(24,25)31-20-7-5-17(6-8-20)14-28-21(26)27-13-16-1-3-18(4-2-16)15-29-11-9-19(30)10-12-29/h1-8,19,30H,9-15H2,(H3,26,27,28)
InChIKeyOPTZOXSBHVXIPQ-UHFFFAOYSA-N
XLogP3.15
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.15
H-Bond Donors ≤ 53
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

1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597788
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111033518
1-[(1-methylpyrrolidin-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599011
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598558
2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-octylguanidine
CID 111803739
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
2-[[2-(cyclopropylmethoxy)-4-pyridinyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111807593
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598436

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111803755) is 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1ccc(CN2CCC(O)CC2)cc1.
What is the InChIKey of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is OPTZOXSBHVXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c23-22(24,25)31-20-7-5-17(6-8-20)14-28-21(26)27-13-16-1-3-18(4-2-16)15-29-11-9-19(30)10-12-29/h1-8,19,30H,9-15H2,(H3,26,27,28).
What are the key properties of 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 436.48 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111803755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).