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

C16H32IN3O — CID 111756449

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCC/N=C(\NC(C)C)NC1CC(OCC)C12CCCC2.I
InChIInChI=1S/C16H31N3O.HI/c1-5-17-15(18-12(3)4)19-13-11-14(20-6-2)16(13)9-7-8-10-16;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyQQCYQTOMCGTOTD-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.31
Rot. Bonds5

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

1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111756449) has the molecular formula C16H32IN3O and a molecular weight of 409.36 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111756449
Molecular FormulaC16H32IN3O
Molecular Weight409.36 g/mol
Exact Mass409.16
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCC/N=C(\NC(C)C)NC1CC(OCC)C12CCCC2.I
InChIInChI=1S/C16H31N3O.HI/c1-5-17-15(18-12(3)4)19-13-11-14(20-6-2)16(13)9-7-8-10-16;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyQQCYQTOMCGTOTD-UHFFFAOYSA-N
XLogP3.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.31
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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Related Compounds

1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111756599
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
(2S)-2-[[(1R,3S)-3-ethoxyspiro[3.4]octan-1-yl]carbamoylamino]-N,N-dimethylpropanamide
CID 124608539
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
(2S)-2-amino-N-(3-ethoxyspiro[3.5]nonan-1-yl)propanamide
CID 119335880
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine;hydroiodide
CID 111757533
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
N-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-(methylamino)propanamide
CID 119794749
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111756930
2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine;hydroiodide
CID 111819901
(1S,3R)-3-ethoxy-N-methylspiro[3.4]octan-1-amine
CID 95241163

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111756449) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide is CC/N=C(\NC(C)C)NC1CC(OCC)C12CCCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is QQCYQTOMCGTOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.HI/c1-5-17-15(18-12(3)4)19-13-11-14(20-6-2)16(13)9-7-8-10-16;/h12-14H,5-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide?
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 409.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111756449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).