1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

C21H24F3N3O3 — CID 111773314

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H24F3N3O3/c1-25-20(26-12-13-8-9-18(28-2)19(10-13)29-3)27-16-11-15(16)14-6-4-5-7-17(14)30-21(22,23)24/h4-10,15-16H,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyXJYDGSLIDTZNAS-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.82
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (PubChem CID 111773314) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
PubChem CID111773314
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1OC(F)(F)F
InChIInChI=1S/C21H24F3N3O3/c1-25-20(26-12-13-8-9-18(28-2)19(10-13)29-3)27-16-11-15(16)14-6-4-5-7-17(14)30-21(22,23)24/h4-10,15-16H,11-12H2,1-3H3,(H2,25,26,27)
InChIKeyXJYDGSLIDTZNAS-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.82
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773294
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
2-methyl-1-(thiophen-2-ylmethyl)-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111774301
1,2-dimethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464814
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111772028
1,2-diethyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111464806
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847476
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)cyclopropyl]-2-methylguanidine
CID 111880023
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877896
1-cyclopropyl-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylguanidine
CID 110934043

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine (CID 111773314) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is C/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
The InChIKey is XJYDGSLIDTZNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-25-20(26-12-13-8-9-18(28-2)19(10-13)29-3)27-16-11-15(16)14-6-4-5-7-17(14)30-21(22,23)24/h4-10,15-16H,11-12H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine has a molecular weight of 423.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine is sourced from PubChem (CID 111773314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).