2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H28FIN4 — CID 111056482

IUPAC2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C16H27FN4.HI/c1-12(2)9-10-19-16(18)20-11-15(21(3)4)13-5-7-14(17)8-6-13;/h5-8,12,15H,9-11H2,1-4H3,(H3,18,19,20);1H
InChIKeyQGJDSUZULAFUEF-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.00
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111056482) has the molecular formula C16H28FIN4 and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111056482
Molecular FormulaC16H28FIN4
Molecular Weight422.33 g/mol
Exact Mass422.13
IUPAC Name2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C16H27FN4.HI/c1-12(2)9-10-19-16(18)20-11-15(21(3)4)13-5-7-14(17)8-6-13;/h5-8,12,15H,9-11H2,1-4H3,(H3,18,19,20);1H
InChIKeyQGJDSUZULAFUEF-UHFFFAOYSA-N
XLogP3.00
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.00
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-(2-methoxyethyl)guanidine;hydroiodide
CID 110916519
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111814335
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111056502
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111067385
1-(3-methylbutyl)-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030275
2-[2-(dimethylamino)-4-methylpentyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111041738
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110916523
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
2-[[1-(4-fluorophenyl)cyclobutyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111091549
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-pyridin-2-ylguanidine
CID 119118613
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111123891

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111056482) is 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CC(c1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is QGJDSUZULAFUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4.HI/c1-12(2)9-10-19-16(18)20-11-15(21(3)4)13-5-7-14(17)8-6-13;/h5-8,12,15H,9-11H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 422.33 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111056482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).