3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide

C21H39IN4O2 — CID 119162509

IUPAC3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
SMILESCCOC1CC(N/C(=N\C)NC2CCCC(C(=O)N(C)C)C2)C12CCCC2.I
InChIInChI=1S/C21H38N4O2.HI/c1-5-27-18-14-17(21(18)11-6-7-12-21)24-20(22-2)23-16-10-8-9-15(13-16)19(26)25(3)4;/h15-18H,5-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyQKTXPESEVLLFAD-UHFFFAOYSA-N
MW506.47 g/mol
LogP3.15
Rot. Bonds5

About 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide

3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide (PubChem CID 119162509) has the molecular formula C21H39IN4O2 and a molecular weight of 506.47 g/mol. Its IUPAC name is 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
PubChem CID119162509
Molecular FormulaC21H39IN4O2
Molecular Weight506.47 g/mol
Exact Mass506.21
IUPAC Name3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
SMILESCCOC1CC(N/C(=N\C)NC2CCCC(C(=O)N(C)C)C2)C12CCCC2.I
InChIInChI=1S/C21H38N4O2.HI/c1-5-27-18-14-17(21(18)11-6-7-12-21)24-20(22-2)23-16-10-8-9-15(13-16)19(26)25(3)4;/h15-18H,5-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyQKTXPESEVLLFAD-UHFFFAOYSA-N
XLogP3.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.15
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-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-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
CID 119162038
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 119162174
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111756930
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)cyclopentane-1-carboxamide
CID 119794729
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine;hydroiodide
CID 111757533
N,N-dimethyl-3-[[N'-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)carbamimidoyl]amino]cyclohexane-1-carboxamide
CID 119154106
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111756449

Frequently Asked Questions

What is the IUPAC name of 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The IUPAC name of 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide (CID 119162509) is 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide.
What is the SMILES notation for 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The canonical SMILES for 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide is CCOC1CC(N/C(=N\C)NC2CCCC(C(=O)N(C)C)C2)C12CCCC2.I.
What is the InChIKey of 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
The InChIKey is QKTXPESEVLLFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O2.HI/c1-5-27-18-14-17(21(18)11-6-7-12-21)24-20(22-2)23-16-10-8-9-15(13-16)19(26)25(3)4;/h15-18H,5-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide?
3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide has a molecular weight of 506.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide is sourced from PubChem (CID 119162509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).