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

C15H30IN3O2 — CID 111546556

IUPAC1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC1CCCO1)NC1CCCCC1.I
InChIInChI=1S/C15H29N3O2.HI/c1-16-15(18-13-6-3-2-4-7-13)17-9-11-19-12-14-8-5-10-20-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H
InChIKeyFXQQKZWWFXRIHN-UHFFFAOYSA-N
MW411.33 g/mol
LogP2.30
Rot. Bonds6

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

1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111546556) has the molecular formula C15H30IN3O2 and a molecular weight of 411.33 g/mol. Its IUPAC name is 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
PubChem CID111546556
Molecular FormulaC15H30IN3O2
Molecular Weight411.33 g/mol
Exact Mass411.14
IUPAC Name1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCC1CCCO1)NC1CCCCC1.I
InChIInChI=1S/C15H29N3O2.HI/c1-16-15(18-13-6-3-2-4-7-13)17-9-11-19-12-14-8-5-10-20-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H
InChIKeyFXQQKZWWFXRIHN-UHFFFAOYSA-N
XLogP2.30
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(2-butoxyethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407925
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide
CID 111414866
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 109438276
1-cyclobutyl-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 119146298
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408046
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409432
1-cyclopentyl-3-ethyl-2-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111779625
2-methyl-1-(3-methylsulfanylpropyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111787332
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide (CID 111546556) is 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCC1CCCO1)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is FXQQKZWWFXRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2.HI/c1-16-15(18-13-6-3-2-4-7-13)17-9-11-19-12-14-8-5-10-20-14;/h13-14H,2-12H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide?
1-cyclohexyl-2-methyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 411.33 g/mol, XLogP of 2.30, 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-[2-(oxolan-2-ylmethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111546556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).