1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H29IN6O — CID 119160069

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-n2cncn2)c1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H28N6O.HI/c1-4-22-19(25-17-16-8-9-27-18(16)20(17,2)3)23-11-14-6-5-7-15(10-14)26-13-21-12-24-26;/h5-7,10,12-13,16-18H,4,8-9,11H2,1-3H3,(H2,22,23,25);1H
InChIKeyYRDAMROTNWYSBR-UHFFFAOYSA-N
MW496.40 g/mol
LogP2.75
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 119160069) has the molecular formula C20H29IN6O and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID119160069
Molecular FormulaC20H29IN6O
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-n2cncn2)c1)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C20H28N6O.HI/c1-4-22-19(25-17-16-8-9-27-18(16)20(17,2)3)23-11-14-6-5-7-15(10-14)26-13-21-12-24-26;/h5-7,10,12-13,16-18H,4,8-9,11H2,1-3H3,(H2,22,23,25);1H
InChIKeyYRDAMROTNWYSBR-UHFFFAOYSA-N
XLogP2.75
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]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

2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119162862
N-[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]-3-(1,2,4-triazol-1-yl)benzamide
CID 100898999
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534
2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 111978747
1-cyclopentyl-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110990290
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)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111256398
1-cyclopentyl-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111790963
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-(cyclopropylmethyl)-3-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111867951
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119160533

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 119160069) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-n2cncn2)c1)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YRDAMROTNWYSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O.HI/c1-4-22-19(25-17-16-8-9-27-18(16)20(17,2)3)23-11-14-6-5-7-15(10-14)26-13-21-12-24-26;/h5-7,10,12-13,16-18H,4,8-9,11H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 496.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 119160069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).