1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C21H41IN4O — CID 111756599

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(C(C)C)CC1)NC1CC(OCC)C12CCCC2.I
InChIInChI=1S/C21H40N4O.HI/c1-5-22-20(23-17-9-13-25(14-10-17)16(3)4)24-18-15-19(26-6-2)21(18)11-7-8-12-21;/h16-19H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZLDEKCTFNXRLS-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.77
Rot. Bonds6

About 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111756599) has the molecular formula C21H41IN4O and a molecular weight of 492.49 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111756599
Molecular FormulaC21H41IN4O
Molecular Weight492.49 g/mol
Exact Mass492.23
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(C(C)C)CC1)NC1CC(OCC)C12CCCC2.I
InChIInChI=1S/C21H40N4O.HI/c1-5-22-20(23-17-9-13-25(14-10-17)16(3)4)24-18-15-19(26-6-2)21(18)11-7-8-12-21;/h16-19H,5-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyZZLDEKCTFNXRLS-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.77
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-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-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-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111756930
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111756449
N-(3-ethoxyspiro[3.4]octan-1-yl)-1-propan-2-ylpiperidin-4-amine
CID 64864609
1-cyclopropyl-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318195
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 119162174
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
CID 119162038
1-(2-cyclohexylcyclopropyl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774940
3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119162509
N-(1-cyclobutylethyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 115725116

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111756599) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CC/N=C(/NC1CCN(C(C)C)CC1)NC1CC(OCC)C12CCCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is ZZLDEKCTFNXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O.HI/c1-5-22-20(23-17-9-13-25(14-10-17)16(3)4)24-18-15-19(26-6-2)21(18)11-7-8-12-21;/h16-19H,5-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 492.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111756599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).