2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H22F3N3O — CID 111901019

IUPAC2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)c1)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-14-6-5-7-15(10-14)11-24-18(23-2)25-12-16-8-3-4-9-17(16)26-13-19(20,21)22/h3-10H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyBSIJDCMXMWYORU-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111901019) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111901019
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(C)c1)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C19H22F3N3O/c1-14-6-5-7-15(10-14)11-24-18(23-2)25-12-16-8-3-4-9-17(16)26-13-19(20,21)22/h3-10H,11-13H2,1-2H3,(H2,23,24,25)
InChIKeyBSIJDCMXMWYORU-UHFFFAOYSA-N
XLogP3.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.80
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472012
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111869990
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111229912
2-methyl-1-(2-phenoxyethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111006763
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856387
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111193116
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111410536
2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111998964
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471043
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111613464

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111901019) is 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(C)c1)NCc1ccccc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is BSIJDCMXMWYORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-14-6-5-7-15(10-14)11-24-18(23-2)25-12-16-8-3-4-9-17(16)26-13-19(20,21)22/h3-10H,11-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 365.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111901019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).