1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C19H34IN3O — CID 109395459

IUPAC1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NC1CCC(C)(C)CC1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C19H33N3O.HI/c1-18(2)10-5-13(6-11-18)21-17(20-3)22-15-14-7-12-23-16(14)19(15)8-4-9-19;/h13-16H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDLCGABZDERECEJ-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.70
Rot. Bonds2

About 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109395459) has the molecular formula C19H34IN3O and a molecular weight of 447.41 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109395459
Molecular FormulaC19H34IN3O
Molecular Weight447.41 g/mol
Exact Mass447.17
IUPAC Name1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESC/N=C(\NC1CCC(C)(C)CC1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C19H33N3O.HI/c1-18(2)10-5-13(6-11-18)21-17(20-3)22-15-14-7-12-23-16(14)19(15)8-4-9-19;/h13-16H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDLCGABZDERECEJ-UHFFFAOYSA-N
XLogP3.70
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(thian-3-yl)guanidine
CID 109406484
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109394260
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
2-methyl-1-(3-methylsulfanylcyclohexyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109406142
N-methyl-2-[4-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]acetamide;hydroiodide
CID 109405126
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
2-methyl-1-(1-phenylpiperidin-3-yl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395427
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109438125
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109395459) is 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is C/N=C(\NC1CCC(C)(C)CC1)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is DLCGABZDERECEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O.HI/c1-18(2)10-5-13(6-11-18)21-17(20-3)22-15-14-7-12-23-16(14)19(15)8-4-9-19;/h13-16H,4-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 447.41 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109395459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).