1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide

C19H31FIN3O — CID 111189673

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H30FN3O.HI/c1-4-21-18(23-16-9-11-17(24)12-10-16)22-13-19(2,3)14-5-7-15(20)8-6-14;/h5-8,16-17,24H,4,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyASFSKOGUYQOPLL-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.58
Rot. Bonds5

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

1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111189673) has the molecular formula C19H31FIN3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111189673
Molecular FormulaC19H31FIN3O
Molecular Weight463.38 g/mol
Exact Mass463.15
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C19H30FN3O.HI/c1-4-21-18(23-16-9-11-17(24)12-10-16)22-13-19(2,3)14-5-7-15(20)8-6-14;/h5-8,16-17,24H,4,9-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyASFSKOGUYQOPLL-UHFFFAOYSA-N
XLogP3.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.58
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-(4-bromophenyl)-2-methylpropyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190612
1-ethyl-2-[2-(3-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979521
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
1-cyclopropyl-3-ethyl-2-[2-(2-fluorophenyl)-2-methylpropyl]guanidine
CID 110988794
1-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine
CID 111549015
2-(2,2-dimethyl-3-phenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979093
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
1-cyclopentyl-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111833900
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
2-[2-(2,4-difluorophenoxy)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111979027
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979564
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111978899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111189673) is 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(F)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is ASFSKOGUYQOPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O.HI/c1-4-21-18(23-16-9-11-17(24)12-10-16)22-13-19(2,3)14-5-7-15(20)8-6-14;/h5-8,16-17,24H,4,9-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111189673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).