2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C18H28F2IN3O — CID 111979564

IUPAC2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)cc1F)NC1CCC(O)CC1.I
InChIInChI=1S/C18H27F2N3O.HI/c1-3-21-18(23-14-5-7-15(24)8-6-14)22-11-12(2)16-9-4-13(19)10-17(16)20;/h4,9-10,12,14-15,24H,3,5-8,11H2,1-2H3,(H2,21,22,23);1H
InChIKeyIXYYZRLFDXFFJJ-UHFFFAOYSA-N
MW467.34 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111979564) has the molecular formula C18H28F2IN3O and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111979564
Molecular FormulaC18H28F2IN3O
Molecular Weight467.34 g/mol
Exact Mass467.12
IUPAC Name2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccc(F)cc1F)NC1CCC(O)CC1.I
InChIInChI=1S/C18H27F2N3O.HI/c1-3-21-18(23-14-5-7-15(24)8-6-14)22-11-12(2)16-9-4-13(19)10-17(16)20;/h4,9-10,12,14-15,24H,3,5-8,11H2,1-2H3,(H2,21,22,23);1H
InChIKeyIXYYZRLFDXFFJJ-UHFFFAOYSA-N
XLogP3.54
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 53.54
H-Bond Donors ≤ 53
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

1-cyclopropyl-2-[2-(2,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111759446
2-[2-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979027
1-cyclopropyl-2-[2-(3,4-difluorophenyl)propyl]-3-ethylguanidine;hydroiodide
CID 111495571
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111979338
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111768714
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)guanidine
CID 119159082
1-cyclohexyl-2-[2-(2,4-difluorophenyl)propyl]guanidine
CID 111807518
1-cyclopropyl-2-[2-(2,4-difluorophenoxy)ethyl]-3-ethylguanidine
CID 111548975
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189673
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111511958

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111979564) is 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccc(F)cc1F)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is IXYYZRLFDXFFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O.HI/c1-3-21-18(23-14-5-7-15(24)8-6-14)22-11-12(2)16-9-4-13(19)10-17(16)20;/h4,9-10,12,14-15,24H,3,5-8,11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 467.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111979564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).