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

C16H24FN3O — CID 109475245

IUPAC1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCC1CC1)Oc1cccc(F)c1
InChIInChI=1S/C16H24FN3O/c1-3-14(21-15-6-4-5-13(17)9-15)11-20-16(18-2)19-10-12-7-8-12/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyAUTWNQYIRZHRKB-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.56
Rot. Bonds7

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

1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine (PubChem CID 109475245) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
PubChem CID109475245
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
SMILESCCC(CN/C(=N/C)NCC1CC1)Oc1cccc(F)c1
InChIInChI=1S/C16H24FN3O/c1-3-14(21-15-6-4-5-13(17)9-15)11-20-16(18-2)19-10-12-7-8-12/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20)
InChIKeyAUTWNQYIRZHRKB-UHFFFAOYSA-N
XLogP2.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.56
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-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 109476333
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
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
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109475503
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109475922
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
N-ethyl-3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-2,2-dimethylpropanamide
CID 109476113
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-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The IUPAC name of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine (CID 109475245) is 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine is CCC(CN/C(=N/C)NCC1CC1)Oc1cccc(F)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
The InChIKey is AUTWNQYIRZHRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-3-14(21-15-6-4-5-13(17)9-15)11-20-16(18-2)19-10-12-7-8-12/h4-6,9,12,14H,3,7-8,10-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine?
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine has a molecular weight of 293.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine is sourced from PubChem (CID 109475245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).