2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

C15H24F2IN3 — CID 111151283

IUPAC2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C15H23F2N3.HI/c1-3-5-7-19-15(18-4-2)20-8-6-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyYNLDHYSHUXBFEU-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.48
Rot. Bonds7

About 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide

2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111151283) has the molecular formula C15H24F2IN3 and a molecular weight of 411.28 g/mol. Its IUPAC name is 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
PubChem CID111151283
Molecular FormulaC15H24F2IN3
Molecular Weight411.28 g/mol
Exact Mass411.10
IUPAC Name2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C15H23F2N3.HI/c1-3-5-7-19-15(18-4-2)20-8-6-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyYNLDHYSHUXBFEU-UHFFFAOYSA-N
XLogP3.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.48
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-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974740
2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926509
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
2-butyl-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111150037
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111128529
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111499400
3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
1-[2-(2-butoxyethoxy)ethyl]-3-[2-(3,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111692925

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide (CID 111151283) is 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is CCCC/N=C(\NCC)NCCc1cc(F)cc(F)c1.I.
What is the InChIKey of 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YNLDHYSHUXBFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3.HI/c1-3-5-7-19-15(18-4-2)20-8-6-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide?
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 411.28 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).