2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide

C15H28IN3O — CID 111819901

IUPAC2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide
SMILESCCOC1CC(N/C(N)=N/CC2CCC2)C12CCC2.I
InChIInChI=1S/C15H27N3O.HI/c1-2-19-13-9-12(15(13)7-4-8-15)18-14(16)17-10-11-5-3-6-11;/h11-13H,2-10H2,1H3,(H3,16,17,18);1H
InChIKeyJEGJPURFVJWBOP-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.66
Rot. Bonds5

About 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide

2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide (PubChem CID 111819901) has the molecular formula C15H28IN3O and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide
PubChem CID111819901
Molecular FormulaC15H28IN3O
Molecular Weight393.31 g/mol
Exact Mass393.13
IUPAC Name2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide
SMILESCCOC1CC(N/C(N)=N/CC2CCC2)C12CCC2.I
InChIInChI=1S/C15H27N3O.HI/c1-2-19-13-9-12(15(13)7-4-8-15)18-14(16)17-10-11-5-3-6-11;/h11-13H,2-10H2,1H3,(H3,16,17,18);1H
InChIKeyJEGJPURFVJWBOP-UHFFFAOYSA-N
XLogP2.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide (CID 111819901) is 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide is CCOC1CC(N/C(N)=N/CC2CCC2)C12CCC2.I.
What is the InChIKey of 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide?
The InChIKey is JEGJPURFVJWBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O.HI/c1-2-19-13-9-12(15(13)7-4-8-15)18-14(16)17-10-11-5-3-6-11;/h11-13H,2-10H2,1H3,(H3,16,17,18);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide has a molecular weight of 393.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111819901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).