1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

C20H30FN5O — CID 109475487

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCC(CN/C(=N/C)NCc1nccn1CC(C)C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FN5O/c1-5-17(27-18-8-6-7-16(21)11-18)12-24-20(22-4)25-13-19-23-9-10-26(19)14-15(2)3/h6-11,15,17H,5,12-14H2,1-4H3,(H2,22,24,25)
InChIKeyVPSWYVXHKJZNGT-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.20
Rot. Bonds9

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (PubChem CID 109475487) has the molecular formula C20H30FN5O and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
PubChem CID109475487
Molecular FormulaC20H30FN5O
Molecular Weight375.49 g/mol
Exact Mass375.24
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
SMILESCCC(CN/C(=N/C)NCc1nccn1CC(C)C)Oc1cccc(F)c1
InChIInChI=1S/C20H30FN5O/c1-5-17(27-18-8-6-7-16(21)11-18)12-24-20(22-4)25-13-19-23-9-10-26(19)14-15(2)3/h6-11,15,17H,5,12-14H2,1-4H3,(H2,22,24,25)
InChIKeyVPSWYVXHKJZNGT-UHFFFAOYSA-N
XLogP3.20
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.20
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-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109476265
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 111772918
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109476020
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
2-methyl-1-(2-methylpropyl)-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111772917
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111774183
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475477

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine (CID 109475487) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is CCC(CN/C(=N/C)NCc1nccn1CC(C)C)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is VPSWYVXHKJZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5O/c1-5-17(27-18-8-6-7-16(21)11-18)12-24-20(22-4)25-13-19-23-9-10-26(19)14-15(2)3/h6-11,15,17H,5,12-14H2,1-4H3,(H2,22,24,25).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 375.49 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109475487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).