1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide

C18H34IN3O2 — CID 119155564

IUPAC1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(O)C1CCCCC1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C18H33N3O2.HI/c1-18(2)15(13-9-10-23-16(13)18)21-17(19-3)20-11-14(22)12-7-5-4-6-8-12;/h12-16,22H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyICFQFOYONKCXIU-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.52
Rot. Bonds4

About 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide

1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide (PubChem CID 119155564) has the molecular formula C18H34IN3O2 and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
PubChem CID119155564
Molecular FormulaC18H34IN3O2
Molecular Weight451.39 g/mol
Exact Mass451.17
IUPAC Name1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(O)C1CCCCC1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C18H33N3O2.HI/c1-18(2)15(13-9-10-23-16(13)18)21-17(19-3)20-11-14(22)12-7-5-4-6-8-12;/h12-16,22H,4-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyICFQFOYONKCXIU-UHFFFAOYSA-N
XLogP2.52
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.52
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

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-(3-cyclohexyloxypropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111756321
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111756133
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[[2-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119162783
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119161740

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide (CID 119155564) is 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(O)C1CCCCC1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ICFQFOYONKCXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.HI/c1-18(2)15(13-9-10-23-16(13)18)21-17(19-3)20-11-14(22)12-7-5-4-6-8-12;/h12-16,22H,4-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide?
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide has a molecular weight of 451.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119155564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).