1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C20H25F3N4O — CID 111847579

IUPAC1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN(C)C)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H25F3N4O/c1-24-19(25-12-15-8-4-5-10-17(15)14-27(2)3)26-13-16-9-6-7-11-18(16)28-20(21,22)23/h4-11H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyAVOYSGGCENWNNK-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.51
Rot. Bonds7

About 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847579) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847579
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN(C)C)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H25F3N4O/c1-24-19(25-12-15-8-4-5-10-17(15)14-27(2)3)26-13-16-9-6-7-11-18(16)28-20(21,22)23/h4-11H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyAVOYSGGCENWNNK-UHFFFAOYSA-N
XLogP3.51
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847433
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111605598
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848394
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
2-methyl-1-[[2-(trifluoromethoxy)phenyl]methyl]-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111848294
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848176
N-methyl-2-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111671010

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847579) is 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1CN(C)C)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is AVOYSGGCENWNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c1-24-19(25-12-15-8-4-5-10-17(15)14-27(2)3)26-13-16-9-6-7-11-18(16)28-20(21,22)23/h4-11H,12-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 394.44 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).