1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C15H25FIN3O — CID 111159130

IUPAC1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-5-6-9-19(3)15(17-2)18-11-12-7-8-14(20-4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18);1H
InChIKeyADEZKHHDKICLSO-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.26
Rot. Bonds6

About 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111159130) has the molecular formula C15H25FIN3O and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111159130
Molecular FormulaC15H25FIN3O
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC Name1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1ccc(OC)c(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-5-6-9-19(3)15(17-2)18-11-12-7-8-14(20-4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18);1H
InChIKeyADEZKHHDKICLSO-UHFFFAOYSA-N
XLogP3.26
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111159352
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 86777077
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-pentylguanidine
CID 111241177
1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethyl-3-propylguanidine;hydroiodide
CID 111241340
3-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111159528

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111159130) is 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1ccc(OC)c(F)c1.I.
What is the InChIKey of 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is ADEZKHHDKICLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O.HI/c1-5-6-9-19(3)15(17-2)18-11-12-7-8-14(20-4)13(16)10-12;/h7-8,10H,5-6,9,11H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111159130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).