1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C22H28F3N3O3 — CID 111420951

IUPAC1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H28F3N3O3/c1-5-26-21(28-14-15-6-9-17(10-7-15)22(23,24)25)27-13-12-16-8-11-18(29-2)20(31-4)19(16)30-3/h6-11H,5,12-14H2,1-4H3,(H2,26,27,28)
InChIKeyBDAKXACUQADMQK-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.03
Rot. Bonds9

About 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111420951) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111420951
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(OC)c(OC)c1OC
InChIInChI=1S/C22H28F3N3O3/c1-5-26-21(28-14-15-6-9-17(10-7-15)22(23,24)25)27-13-12-16-8-11-18(29-2)20(31-4)19(16)30-3/h6-11H,5,12-14H2,1-4H3,(H2,26,27,28)
InChIKeyBDAKXACUQADMQK-UHFFFAOYSA-N
XLogP4.03
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.03
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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111183743
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111900735
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111938175
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111358223
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111589309
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403505

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111420951) is 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccc(OC)c(OC)c1OC.
What is the InChIKey of 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is BDAKXACUQADMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-5-26-21(28-14-15-6-9-17(10-7-15)22(23,24)25)27-13-12-16-8-11-18(29-2)20(31-4)19(16)30-3/h6-11H,5,12-14H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 439.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111420951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).