1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C17H26F3N3O2 — CID 111151812

IUPAC1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC
InChIInChI=1S/C17H26F3N3O2/c1-4-6-9-22-16(21-5-2)23-11-13-7-8-14(15(10-13)24-3)25-12-17(18,19)20/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyOPBYLBIWIOWJTJ-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.49
Rot. Bonds9

About 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111151812) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111151812
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(=N/Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC
InChIInChI=1S/C17H26F3N3O2/c1-4-6-9-22-16(21-5-2)23-11-13-7-8-14(15(10-13)24-3)25-12-17(18,19)20/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,21,22,23)
InChIKeyOPBYLBIWIOWJTJ-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.49
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

1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
1-(2-ethoxyethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111896886
1-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400468
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111390593
1-(cyclopropylmethyl)-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870334
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214343
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111248921
N-tert-butyl-2-[[N-ethyl-N'-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382646
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111713258
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-propylguanidine
CID 111228307
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111151812) is 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCCCN/C(=N/Cc1ccc(OCC(F)(F)F)c(OC)c1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is OPBYLBIWIOWJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-4-6-9-22-16(21-5-2)23-11-13-7-8-14(15(10-13)24-3)25-12-17(18,19)20/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 361.41 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111151812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).