1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

C16H24FN3 — CID 111638536

IUPAC1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3/c1-3-4-10-19-15(18-2)20-12-16(8-9-16)13-6-5-7-14(17)11-13/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,18,19,20)
InChIKeySDFQUPJZKIYATC-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.82
Rot. Bonds6

About 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine

1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (PubChem CID 111638536) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
PubChem CID111638536
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C16H24FN3/c1-3-4-10-19-15(18-2)20-12-16(8-9-16)13-6-5-7-14(17)11-13/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,18,19,20)
InChIKeySDFQUPJZKIYATC-UHFFFAOYSA-N
XLogP2.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111638131
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111638942
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111639544
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638808
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine (CID 111638536) is 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
The InChIKey is SDFQUPJZKIYATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-3-4-10-19-15(18-2)20-12-16(8-9-16)13-6-5-7-14(17)11-13/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine?
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine has a molecular weight of 277.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111638536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).