1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide

C23H37IN4O — CID 119162149

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
SMILESCC/N=C(\NC1CCN(c2ccccc2)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C23H36N4O.HI/c1-4-24-22(26-20-19-11-8-16-28-21(19)23(20,2)3)25-17-12-14-27(15-13-17)18-9-6-5-7-10-18;/h5-7,9-10,17,19-21H,4,8,11-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyLKFXGHIFNODEJE-UHFFFAOYSA-N
MW512.48 g/mol
LogP4.03
Rot. Bonds4

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 119162149) has the molecular formula C23H37IN4O and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID119162149
Molecular FormulaC23H37IN4O
Molecular Weight512.48 g/mol
Exact Mass512.20
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
SMILESCC/N=C(\NC1CCN(c2ccccc2)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C23H36N4O.HI/c1-4-24-22(26-20-19-11-8-16-28-21(19)23(20,2)3)25-17-12-14-27(15-13-17)18-9-6-5-7-10-18;/h5-7,9-10,17,19-21H,4,8,11-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyLKFXGHIFNODEJE-UHFFFAOYSA-N
XLogP4.03
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.03
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'}

Analyze 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-(1-pyrimidin-2-ylpiperidin-3-yl)guanidine
CID 119162104
2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109405425
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine
CID 119163109
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119162137
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119145761
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152358
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395235
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide (CID 119162149) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide is CC/N=C(\NC1CCN(c2ccccc2)CC1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is LKFXGHIFNODEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O.HI/c1-4-24-22(26-20-19-11-8-16-28-21(19)23(20,2)3)25-17-12-14-27(15-13-17)18-9-6-5-7-10-18;/h5-7,9-10,17,19-21H,4,8,11-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119162149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).