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

C16H27F2IN4 — CID 111814335

IUPAC2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C16H26F2N4.HI/c1-11(2)8-9-20-16(19)21-10-14(22(3)4)15-12(17)6-5-7-13(15)18;/h5-7,11,14H,8-10H2,1-4H3,(H3,19,20,21);1H
InChIKeyDGUUIUDOKBMXHR-UHFFFAOYSA-N
MW440.32 g/mol
LogP3.14
Rot. Bonds7

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

2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111814335) has the molecular formula C16H27F2IN4 and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111814335
Molecular FormulaC16H27F2IN4
Molecular Weight440.32 g/mol
Exact Mass440.12
IUPAC Name2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C16H26F2N4.HI/c1-11(2)8-9-20-16(19)21-10-14(22(3)4)15-12(17)6-5-7-13(15)18;/h5-7,11,14H,8-10H2,1-4H3,(H3,19,20,21);1H
InChIKeyDGUUIUDOKBMXHR-UHFFFAOYSA-N
XLogP3.14
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
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

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111056482
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1,1-diethylguanidine
CID 111814372
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
2-[2-(dimethylamino)-4-methylpentyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111041738
2-(2-hydroxy-3-phenylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111099775
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111790051
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
2-(3-hydroxy-2-phenylpropyl)-1-(3-methylbutyl)guanidine
CID 111799956
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067385
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111814335) is 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CC(c1c(F)cccc1F)N(C)C.I.
What is the InChIKey of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is DGUUIUDOKBMXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4.HI/c1-11(2)8-9-20-16(19)21-10-14(22(3)4)15-12(17)6-5-7-13(15)18;/h5-7,11,14H,8-10H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 440.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111814335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).