2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

C21H36IN3O3 — CID 111787036

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25)20(16-17)26-2;/h10-11,16,18,25H,3-9,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyNUBCASMWYOFIHN-UHFFFAOYSA-N
MW505.44 g/mol
LogP3.86
Rot. Bonds10

About 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111787036) has the molecular formula C21H36IN3O3 and a molecular weight of 505.44 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111787036
Molecular FormulaC21H36IN3O3
Molecular Weight505.44 g/mol
Exact Mass505.18
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1ccc(O)c(OC)c1.I
InChIInChI=1S/C21H35N3O3.HI/c1-3-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25)20(16-17)26-2;/h10-11,16,18,25H,3-9,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyNUBCASMWYOFIHN-UHFFFAOYSA-N
XLogP3.86
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.44
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111786870
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
N-[4-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111397588
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111213091
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111785270
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-(3-cyclopentyloxypropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111240980
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111397118
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111214512
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783186

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111787036) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCc1ccc(O)c(OC)c1.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is NUBCASMWYOFIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3.HI/c1-3-22-21(23-13-7-15-27-18-8-5-4-6-9-18)24-14-12-17-10-11-19(25)20(16-17)26-2;/h10-11,16,18,25H,3-9,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 505.44 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111787036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).