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

C18H20F3N3O3 — CID 111059475

IUPAC1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C18H20F3N3O3/c1-25-15-8-5-13(11-16(15)26-2)24-17(22)23-10-9-12-3-6-14(7-4-12)27-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24)
InChIKeyPSHPZVQPRNVNCF-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.57
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 111059475) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
PubChem CID111059475
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESCOc1ccc(N/C(N)=N/CCc2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C18H20F3N3O3/c1-25-15-8-5-13(11-16(15)26-2)24-17(22)23-10-9-12-3-6-14(7-4-12)27-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24)
InChIKeyPSHPZVQPRNVNCF-UHFFFAOYSA-N
XLogP3.57
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.57
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-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
N-[4-[2-[[amino-(3,4-dimethoxyanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086241
2-[2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046942
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (CID 111059475) is 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is COc1ccc(N/C(N)=N/CCc2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is PSHPZVQPRNVNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-25-15-8-5-13(11-16(15)26-2)24-17(22)23-10-9-12-3-6-14(7-4-12)27-18(19,20)21/h3-8,11H,9-10H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
1-(3,4-dimethoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 383.37 g/mol, XLogP of 3.57, 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)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111059475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).