1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine

C20H32FN3O2 — CID 109476099

IUPAC1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCC1(CCOC)CCC1)Oc1cccc(F)c1
InChIInChI=1S/C20H32FN3O2/c1-4-17(26-18-8-5-7-16(21)13-18)14-23-19(22-2)24-15-20(9-6-10-20)11-12-25-3/h5,7-8,13,17H,4,6,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyAVQSCSURTWJEAW-UHFFFAOYSA-N
MW365.49 g/mol
LogP3.35
Rot. Bonds10

About 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine

1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine (PubChem CID 109476099) has the molecular formula C20H32FN3O2 and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine
PubChem CID109476099
Molecular FormulaC20H32FN3O2
Molecular Weight365.49 g/mol
Exact Mass365.25
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCC1(CCOC)CCC1)Oc1cccc(F)c1
InChIInChI=1S/C20H32FN3O2/c1-4-17(26-18-8-5-7-16(21)13-18)14-23-19(22-2)24-15-20(9-6-10-20)11-12-25-3/h5,7-8,13,17H,4,6,9-12,14-15H2,1-3H3,(H2,22,23,24)
InChIKeyAVQSCSURTWJEAW-UHFFFAOYSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.49
LogP ≤ 53.35
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

1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109475864
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109475841
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
2-chloro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475623
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
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine (CID 109476099) is 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine is CCC(CN/C(=N/C)NCC1(CCOC)CCC1)Oc1cccc(F)c1.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine?
The InChIKey is AVQSCSURTWJEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2/c1-4-17(26-18-8-5-7-16(21)13-18)14-23-19(22-2)24-15-20(9-6-10-20)11-12-25-3/h5,7-8,13,17H,4,6,9-12,14-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine?
1-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine has a molecular weight of 365.49 g/mol, XLogP of 3.35, 10 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-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methylguanidine is sourced from PubChem (CID 109476099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).