1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide

C20H36IN5O — CID 111756571

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCCn2nc(C)cc2C)C12CCCC2.I
InChIInChI=1S/C20H35N5O.HI/c1-5-26-18-14-17(20(18)9-6-7-10-20)23-19(21-4)22-11-8-12-25-16(3)13-15(2)24-25;/h13,17-18H,5-12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyBUFMCOWGVINQRJ-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.41
Rot. Bonds7

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide (PubChem CID 111756571) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
PubChem CID111756571
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCCCn2nc(C)cc2C)C12CCCC2.I
InChIInChI=1S/C20H35N5O.HI/c1-5-26-18-14-17(20(18)9-6-7-10-20)23-19(21-4)22-11-8-12-25-16(3)13-15(2)24-25;/h13,17-18H,5-12,14H2,1-4H3,(H2,21,22,23);1H
InChIKeyBUFMCOWGVINQRJ-UHFFFAOYSA-N
XLogP3.41
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756572
1,3-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278100
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-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155597
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-propylguanidine
CID 111225449
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756987
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111279158
1-(3-cyclohexyloxypropyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280601
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756715
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111280344
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111280033

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide (CID 111756571) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCCCn2nc(C)cc2C)C12CCCC2.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide?
The InChIKey is BUFMCOWGVINQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-5-26-18-14-17(20(18)9-6-7-10-20)23-19(21-4)22-11-8-12-25-16(3)13-15(2)24-25;/h13,17-18H,5-12,14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111756571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).