1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide

C18H29IN4O — CID 111756411

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-17(21-13-14-8-5-6-11-20-14)22-15-12-16(23-4-2)18(15)9-7-10-18;/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,21,22);1H
InChIKeyHVKDDQIUDPVFLK-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.10
Rot. Bonds6

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

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111756411) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111756411
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-17(21-13-14-8-5-6-11-20-14)22-15-12-16(23-4-2)18(15)9-7-10-18;/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,21,22);1H
InChIKeyHVKDDQIUDPVFLK-UHFFFAOYSA-N
XLogP3.10
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.10
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'}

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Related Compounds

1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756760
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981266
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591
1-(3-butoxy-2,2-dimethylcyclobutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756794
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419799
1-ethyl-3-(2-propylcyclopropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547404
1-ethyl-3-(4-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111256893
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790383

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111756411) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HVKDDQIUDPVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-3-19-17(21-13-14-8-5-6-11-20-14)22-15-12-16(23-4-2)18(15)9-7-10-18;/h5-6,8,11,15-16H,3-4,7,9-10,12-13H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111756411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).