1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C15H24F2IN3 — CID 111180650

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1c(F)cccc1F.I
InChIInChI=1S/C15H23F2N3.HI/c1-4-18-15(20-10-11(2)3)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyUNAHVZHJVYGLFU-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.34
Rot. Bonds6

About 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180650) has the molecular formula C15H24F2IN3 and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180650
Molecular FormulaC15H24F2IN3
Molecular Weight411.28 g/mol
Exact Mass411.10
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCc1c(F)cccc1F.I
InChIInChI=1S/C15H23F2N3.HI/c1-4-18-15(20-10-11(2)3)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyUNAHVZHJVYGLFU-UHFFFAOYSA-N
XLogP3.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
1-ethyl-2-(2-methylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136184
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 111178642
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000980
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111179698
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200344

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111180650) is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is UNAHVZHJVYGLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3.HI/c1-4-18-15(20-10-11(2)3)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,11H,4,8-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 411.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).