2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C22H26F3N3O — CID 111267893

IUPAC2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H26F3N3O/c1-26-21(27-14-16-7-5-11-19(13-16)22(23,24)25)28-15-18-10-6-12-29-20(18)17-8-3-2-4-9-17/h2-5,7-9,11,13,18,20H,6,10,12,14-15H2,1H3,(H2,26,27,28)
InChIKeyAQGJYUZQXPTYTM-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.54
Rot. Bonds5

About 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267893) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267893
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCCOC1c1ccccc1
InChIInChI=1S/C22H26F3N3O/c1-26-21(27-14-16-7-5-11-19(13-16)22(23,24)25)28-15-18-10-6-12-29-20(18)17-8-3-2-4-9-17/h2-5,7-9,11,13,18,20H,6,10,12,14-15H2,1H3,(H2,26,27,28)
InChIKeyAQGJYUZQXPTYTM-UHFFFAOYSA-N
XLogP4.54
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-tert-butyl-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110967240
1-[(3-cyanophenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620231
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111619554
2-methyl-1-(3-methylbutyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 110979391
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620739
N-[3-[[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111619553
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111956986
2-methyl-1-pentyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111128238
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111196830
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111619501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267893) is 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCC1CCCOC1c1ccccc1.
What is the InChIKey of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is AQGJYUZQXPTYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-26-21(27-14-16-7-5-11-19(13-16)22(23,24)25)28-15-18-10-6-12-29-20(18)17-8-3-2-4-9-17/h2-5,7-9,11,13,18,20H,6,10,12,14-15H2,1H3,(H2,26,27,28).
What are the key properties of 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 405.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyloxan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).