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

C16H26F2IN3 — CID 111000980

IUPAC2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(F)cccc1F)NC(C)C(C)C.I
InChIInChI=1S/C16H25F2N3.HI/c1-5-19-16(21-12(4)11(2)3)20-10-9-13-14(17)7-6-8-15(13)18;/h6-8,11-12H,5,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyWCDNAMWZYHZKOV-UHFFFAOYSA-N
MW425.31 g/mol
LogP3.72
Rot. Bonds6

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

2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000980) has the molecular formula C16H26F2IN3 and a molecular weight of 425.31 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000980
Molecular FormulaC16H26F2IN3
Molecular Weight425.31 g/mol
Exact Mass425.11
IUPAC Name2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1c(F)cccc1F)NC(C)C(C)C.I
InChIInChI=1S/C16H25F2N3.HI/c1-5-19-16(21-12(4)11(2)3)20-10-9-13-14(17)7-6-8-15(13)18;/h6-8,11-12H,5,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyWCDNAMWZYHZKOV-UHFFFAOYSA-N
XLogP3.72
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 53.72
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]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000978
1-ethyl-2-[2-(4-methoxyphenyl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001632
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
1-butan-2-yl-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 110945412
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111834620
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
1-ethyl-3-(3-methylbutan-2-yl)-2-pentylguanidine;hydroiodide
CID 111001608
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 111001659
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
4-acetyl-N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000980) is 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1c(F)cccc1F)NC(C)C(C)C.I.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is WCDNAMWZYHZKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3.HI/c1-5-19-16(21-12(4)11(2)3)20-10-9-13-14(17)7-6-8-15(13)18;/h6-8,11-12H,5,9-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).