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

C18H29ClIN3O2 — CID 111511958

IUPAC2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-13(2)24-17-6-4-5-14(19)11-17;/h4-6,11,13,15-16,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyIZXKUIYLLMMIJX-UHFFFAOYSA-N
MW481.81 g/mol
LogP3.58
Rot. Bonds6

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

2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (PubChem CID 111511958) has the molecular formula C18H29ClIN3O2 and a molecular weight of 481.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
PubChem CID111511958
Molecular FormulaC18H29ClIN3O2
Molecular Weight481.81 g/mol
Exact Mass481.10
IUPAC Name2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C18H28ClN3O2.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-13(2)24-17-6-4-5-14(19)11-17;/h4-6,11,13,15-16,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyIZXKUIYLLMMIJX-UHFFFAOYSA-N
XLogP3.58
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

ethyl 4-[[N'-[2-(3-chlorophenoxy)propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111516211
1-cyclopropyl-3-ethyl-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111549082
2-[2-(3-chlorophenyl)-2-methylsulfanylethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979064
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-cyclopentyl-3-ethyl-2-[2-(4-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111787760
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111979338
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111189359
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111190307
2-[2-(2,4-difluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979564

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide (CID 111511958) is 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(Cl)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
The InChIKey is IZXKUIYLLMMIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O2.HI/c1-3-20-18(22-15-7-9-16(23)10-8-15)21-12-13(2)24-17-6-4-5-14(19)11-17;/h4-6,11,13,15-16,23H,3,7-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide?
2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide has a molecular weight of 481.81 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111511958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).