1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C21H34IN3O2 — CID 111758821

IUPAC1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC2CCOCC2)c1)NC1CCCCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-21(24-19-8-3-2-4-9-19)23-15-17-6-5-7-18(14-17)16-26-20-10-12-25-13-11-20;/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H2,22,23,24);1H
InChIKeyVKSKNZGYQNYBBC-UHFFFAOYSA-N
MW487.43 g/mol
LogP4.00
Rot. Bonds6

About 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111758821) has the molecular formula C21H34IN3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111758821
Molecular FormulaC21H34IN3O2
Molecular Weight487.43 g/mol
Exact Mass487.17
IUPAC Name1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(COC2CCOCC2)c1)NC1CCCCC1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-21(24-19-8-3-2-4-9-19)23-15-17-6-5-7-18(14-17)16-26-20-10-12-25-13-11-20;/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H2,22,23,24);1H
InChIKeyVKSKNZGYQNYBBC-UHFFFAOYSA-N
XLogP4.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 54.00
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

2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
CID 111763487
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760970
1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
N'-methyl-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443516
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762430
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768805
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763100
1-cyclohexyl-3-[(3-ethoxyphenyl)methyl]-2-methylguanidine
CID 110956920
1-cyclopentyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 110992731

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111758821) is 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(COC2CCOCC2)c1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VKSKNZGYQNYBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.HI/c1-22-21(24-19-8-3-2-4-9-19)23-15-17-6-5-7-18(14-17)16-26-20-10-12-25-13-11-20;/h5-7,14,19-20H,2-4,8-13,15-16H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111758821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).