1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C18H22F3N3O2 — CID 111751331

IUPAC1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccco1
InChIInChI=1S/C18H22F3N3O2/c1-25-12-10-23-17(22-9-8-16-3-2-11-26-16)24-13-14-4-6-15(7-5-14)18(19,20)21/h2-7,11H,8-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyNRIZXFQAEFRECR-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.22
Rot. Bonds8

About 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111751331) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111751331
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccco1
InChIInChI=1S/C18H22F3N3O2/c1-25-12-10-23-17(22-9-8-16-3-2-11-26-16)24-13-14-4-6-15(7-5-14)18(19,20)21/h2-7,11H,8-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyNRIZXFQAEFRECR-UHFFFAOYSA-N
XLogP3.22
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-methylphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110052829
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111842082
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111862403
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)guanidine;hydroiodide
CID 110052841
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111751453
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111751304
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110058544
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 110937751
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111751358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111751331) is 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is COCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCc1ccco1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is NRIZXFQAEFRECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-25-12-10-23-17(22-9-8-16-3-2-11-26-16)24-13-14-4-6-15(7-5-14)18(19,20)21/h2-7,11H,8-10,12-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 369.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111751331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).