1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

C20H27FN4O — CID 109475803

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCCC(CN/C(=N/C)NCCc1ccc(C)nc1)Oc1cccc(F)c1
InChIInChI=1S/C20H27FN4O/c1-4-18(26-19-7-5-6-17(21)12-19)14-25-20(22-3)23-11-10-16-9-8-15(2)24-13-16/h5-9,12-13,18H,4,10-11,14H2,1-3H3,(H2,22,23,25)
InChIKeyFQXOCMKGUUZSRD-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.09
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (PubChem CID 109475803) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
PubChem CID109475803
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
SMILESCCC(CN/C(=N/C)NCCc1ccc(C)nc1)Oc1cccc(F)c1
InChIInChI=1S/C20H27FN4O/c1-4-18(26-19-7-5-6-17(21)12-19)14-25-20(22-3)23-11-10-16-9-8-15(2)24-13-16/h5-9,12-13,18H,4,10-11,14H2,1-3H3,(H2,22,23,25)
InChIKeyFQXOCMKGUUZSRD-UHFFFAOYSA-N
XLogP3.09
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[(2R)-2-(3-fluorophenoxy)butyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 97016414
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111839899
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 109476265
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine (CID 109475803) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is CCC(CN/C(=N/C)NCCc1ccc(C)nc1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
The InChIKey is FQXOCMKGUUZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-4-18(26-19-7-5-6-17(21)12-19)14-25-20(22-3)23-11-10-16-9-8-15(2)24-13-16/h5-9,12-13,18H,4,10-11,14H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine has a molecular weight of 358.46 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109475803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).