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

C20H27F2IN4O — CID 111791293

IUPAC1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C20H26F2N4O.HI/c1-23-20(24-12-13-27-15-8-5-4-6-9-15)25-14-18(26(2)3)19-16(21)10-7-11-17(19)22;/h4-11,18H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyGEHXKKRUQMWDOS-UHFFFAOYSA-N
MW504.36 g/mol
LogP3.43
Rot. Bonds8

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

1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111791293) has the molecular formula C20H27F2IN4O and a molecular weight of 504.36 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111791293
Molecular FormulaC20H27F2IN4O
Molecular Weight504.36 g/mol
Exact Mass504.12
IUPAC Name1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCC(c1c(F)cccc1F)N(C)C.I
InChIInChI=1S/C20H26F2N4O.HI/c1-23-20(24-12-13-27-15-8-5-4-6-9-15)25-14-18(26(2)3)19-16(21)10-7-11-17(19)22;/h4-11,18H,12-14H2,1-3H3,(H2,23,24,25);1H
InChIKeyGEHXKKRUQMWDOS-UHFFFAOYSA-N
XLogP3.43
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111790071
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111790072
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794045
2-methyl-1-(2-methylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005613
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790750
1-cyclopentyl-3-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111790947
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111794174
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941058
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679
2-methyl-1-(2-phenoxyethyl)-3-(2-pyridin-3-yloxyethyl)guanidine;hydroiodide
CID 111834188

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111791293) is 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCC(c1c(F)cccc1F)N(C)C.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is GEHXKKRUQMWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O.HI/c1-23-20(24-12-13-27-15-8-5-4-6-9-15)25-14-18(26(2)3)19-16(21)10-7-11-17(19)22;/h4-11,18H,12-14H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 504.36 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111791293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).