1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C20H32FN3O — CID 111890909

IUPAC1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H32FN3O/c1-4-16(5-2)14-23-19(22-3)24-15-20(9-11-25-12-10-20)17-7-6-8-18(21)13-17/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyKJBZRQHUBGTEJR-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.48
Rot. Bonds7

About 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111890909) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111890909
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1
InChIInChI=1S/C20H32FN3O/c1-4-16(5-2)14-23-19(22-3)24-15-20(9-11-25-12-10-20)17-7-6-8-18(21)13-17/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyKJBZRQHUBGTEJR-UHFFFAOYSA-N
XLogP3.48
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[5-(diethylamino)pentan-2-yl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 110997915
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111213398
1-[2-(3-fluorophenoxy)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111681816
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847516
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111699150
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111890909) is 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is CCC(CC)CN/C(=N\C)NCC1(c2cccc(F)c2)CCOCC1.
What is the InChIKey of 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is KJBZRQHUBGTEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-4-16(5-2)14-23-19(22-3)24-15-20(9-11-25-12-10-20)17-7-6-8-18(21)13-17/h6-8,13,16H,4-5,9-12,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 349.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111890909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).