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

C16H25FIN3 — CID 111638535

IUPAC1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C16H24FN3.HI/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);1H
InChIKeyFLCHHRZWYMGNSY-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.44
Rot. Bonds6

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

1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111638535) has the molecular formula C16H25FIN3 and a molecular weight of 405.30 g/mol. Its IUPAC name is 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111638535
Molecular FormulaC16H25FIN3
Molecular Weight405.30 g/mol
Exact Mass405.11
IUPAC Name1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1.I
InChIInChI=1S/C16H24FN3.HI/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);1H
InChIKeyFLCHHRZWYMGNSY-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111149436
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
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
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
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638807
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111638305
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111639181

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide (CID 111638535) is 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1.I.
What is the InChIKey of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FLCHHRZWYMGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3.HI/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);1H.
What are the key properties of 1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide?
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 405.30 g/mol, XLogP of 3.44, 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;hydroiodide is sourced from PubChem (CID 111638535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).