1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C14H22F2IN3 — CID 110943827

IUPAC1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1c(F)cccc1F.I
InChIInChI=1S/C14H21F2N3.HI/c1-4-10(2)19-14(17-3)18-9-8-11-12(15)6-5-7-13(11)16;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMZWYHXQFIXMDSL-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.09
Rot. Bonds5

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

1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110943827) has the molecular formula C14H22F2IN3 and a molecular weight of 397.25 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110943827
Molecular FormulaC14H22F2IN3
Molecular Weight397.25 g/mol
Exact Mass397.08
IUPAC Name1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCCc1c(F)cccc1F.I
InChIInChI=1S/C14H21F2N3.HI/c1-4-10(2)19-14(17-3)18-9-8-11-12(15)6-5-7-13(11)16;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyMZWYHXQFIXMDSL-UHFFFAOYSA-N
XLogP3.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.09
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-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
CID 111545419
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247231
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 110945378
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-butan-2-yl-3-[2-(2-ethoxyphenyl)ethyl]-2-methylguanidine
CID 110945584

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 110943827) is 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MZWYHXQFIXMDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3.HI/c1-4-10(2)19-14(17-3)18-9-8-11-12(15)6-5-7-13(11)16;/h5-7,10H,4,8-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 397.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110943827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).