1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C22H31IN4O — CID 110956861

IUPAC1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-2-23-22(26-19-10-4-3-5-11-19)25-16-18-9-8-13-21(15-18)27-17-20-12-6-7-14-24-20;/h6-9,12-15,19H,2-5,10-11,16-17H2,1H3,(H2,23,25,26);1H
InChIKeyXUMZIRXXAOGPKR-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.67
Rot. Bonds7

About 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110956861) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID110956861
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-2-23-22(26-19-10-4-3-5-11-19)25-16-18-9-8-13-21(15-18)27-17-20-12-6-7-14-24-20;/h6-9,12-15,19H,2-5,10-11,16-17H2,1H3,(H2,23,25,26);1H
InChIKeyXUMZIRXXAOGPKR-UHFFFAOYSA-N
XLogP4.67
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.67
H-Bond Donors ≤ 52
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

1-cyclopentyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110989574
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109438782
1-cyclopropyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110987663
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
N-cyclopropyl-2-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111192350
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111340831
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 110956861) is 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XUMZIRXXAOGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-2-23-22(26-19-10-4-3-5-11-19)25-16-18-9-8-13-21(15-18)27-17-20-12-6-7-14-24-20;/h6-9,12-15,19H,2-5,10-11,16-17H2,1H3,(H2,23,25,26);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).