1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C15H23F2IN4 — CID 111790750

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C15H22F2N4.HI/c1-5-9-19-15(18-2)20-10-13(21(3)4)14-11(16)7-6-8-12(14)17;/h5-8,13H,1,9-10H2,2-4H3,(H2,18,19,20);1H
InChIKeyLECMDVGFCSIORE-UHFFFAOYSA-N
MW424.28 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111790750) has the molecular formula C15H23F2IN4 and a molecular weight of 424.28 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111790750
Molecular FormulaC15H23F2IN4
Molecular Weight424.28 g/mol
Exact Mass424.09
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C15H22F2N4.HI/c1-5-9-19-15(18-2)20-10-13(21(3)4)14-11(16)7-6-8-12(14)17;/h5-8,13H,1,9-10H2,2-4H3,(H2,18,19,20);1H
InChIKeyLECMDVGFCSIORE-UHFFFAOYSA-N
XLogP2.54
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111790072
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111791293
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792237
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797142
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111795259
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111791341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111790750) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCC(c1c(F)cccc1F)N(C)C.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is LECMDVGFCSIORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4.HI/c1-5-9-19-15(18-2)20-10-13(21(3)4)14-11(16)7-6-8-12(14)17;/h5-8,13H,1,9-10H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 424.28 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111790750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).