2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C16H24BrFIN3O — CID 111189999

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC1CCC(O)CC1.I
InChIInChI=1S/C16H23BrFN3O.HI/c1-2-19-16(21-13-4-6-14(22)7-5-13)20-10-11-9-12(18)3-8-15(11)17;/h3,8-9,13-14,22H,2,4-7,10H2,1H3,(H2,19,20,21);1H
InChIKeyVCUBAKBFZMHXEV-UHFFFAOYSA-N
MW500.19 g/mol
LogP3.56
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111189999) has the molecular formula C16H24BrFIN3O and a molecular weight of 500.19 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111189999
Molecular FormulaC16H24BrFIN3O
Molecular Weight500.19 g/mol
Exact Mass499.01
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1Br)NC1CCC(O)CC1.I
InChIInChI=1S/C16H23BrFN3O.HI/c1-2-19-16(21-13-4-6-14(22)7-5-13)20-10-11-9-12(18)3-8-15(11)17;/h3,8-9,13-14,22H,2,4-7,10H2,1H3,(H2,19,20,21);1H
InChIKeyVCUBAKBFZMHXEV-UHFFFAOYSA-N
XLogP3.56
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.19
LogP ≤ 53.56
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

2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962176
2-[(5-bromo-2-methoxyphenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189583
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
2-[(2-bromo-5-fluorophenyl)methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110967221
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979018
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979074
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979564
2-[2-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979027
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111189999) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1Br)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is VCUBAKBFZMHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3O.HI/c1-2-19-16(21-13-4-6-14(22)7-5-13)20-10-11-9-12(18)3-8-15(11)17;/h3,8-9,13-14,22H,2,4-7,10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 500.19 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111189999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).