1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine

C16H26FN3O2 — CID 109475875

IUPAC1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCCCOC)Oc1cccc(F)c1
InChIInChI=1S/C16H26FN3O2/c1-4-14(22-15-8-5-7-13(17)11-15)12-20-16(18-2)19-9-6-10-21-3/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyBLRJVEDRZMMXAF-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.18
Rot. Bonds9

About 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine

1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine (PubChem CID 109475875) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
PubChem CID109475875
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCCCOC)Oc1cccc(F)c1
InChIInChI=1S/C16H26FN3O2/c1-4-14(22-15-8-5-7-13(17)11-15)12-20-16(18-2)19-9-6-10-21-3/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3,(H2,18,19,20)
InChIKeyBLRJVEDRZMMXAF-UHFFFAOYSA-N
XLogP2.18
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.18
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-[2-(3-fluorophenoxy)butyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109475864
1-(3-methoxypropyl)-2-methyl-3-(2-phenoxybutyl)guanidine
CID 111560733
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
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
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813
1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine
CID 109476099
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine (CID 109475875) is 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine is CCC(CN/C(=N/C)NCCCOC)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine?
The InChIKey is BLRJVEDRZMMXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-4-14(22-15-8-5-7-13(17)11-15)12-20-16(18-2)19-9-6-10-21-3/h5,7-8,11,14H,4,6,9-10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine?
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine has a molecular weight of 311.40 g/mol, XLogP of 2.18, 9 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]-3-(3-methoxypropyl)-2-methylguanidine is sourced from PubChem (CID 109475875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).