1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C20H30IN3O — CID 109378026

IUPAC1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/C1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O.HI/c1-3-13-7-5-8-14(4-2)16(13)22-19(21)23-17-15-9-12-24-18(15)20(17)10-6-11-20;/h5,7-8,15,17-18H,3-4,6,9-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyHCBKDNYLAYSFKU-UHFFFAOYSA-N
MW455.38 g/mol
LogP4.11
Rot. Bonds4

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

1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109378026) has the molecular formula C20H30IN3O and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109378026
Molecular FormulaC20H30IN3O
Molecular Weight455.38 g/mol
Exact Mass455.14
IUPAC Name1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/C1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O.HI/c1-3-13-7-5-8-14(4-2)16(13)22-19(21)23-17-15-9-12-24-18(15)20(17)10-6-11-20;/h5,7-8,15,17-18H,3-4,6,9-12H2,1-2H3,(H3,21,22,23);1H
InChIKeyHCBKDNYLAYSFKU-UHFFFAOYSA-N
XLogP4.11
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 54.11
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'}

Analyze 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;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-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
2-(cyclopropylmethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111040778
N'-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylmorpholine-4-carboximidamide;hydroiodide
CID 109377986
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698
1-(2,6-diethylphenyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111036000

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109378026) is 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/C1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is HCBKDNYLAYSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O.HI/c1-3-13-7-5-8-14(4-2)16(13)22-19(21)23-17-15-9-12-24-18(15)20(17)10-6-11-20;/h5,7-8,15,17-18H,3-4,6,9-12H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109378026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).