1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H38IN3O4 — CID 111756987

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2cc(OC)c(OC)c(OC)c2)C12CCCCC2.I
InChIInChI=1S/C23H37N3O4.HI/c1-6-30-20-14-19(23(20)10-8-7-9-11-23)26-22(24-2)25-15-16-12-17(27-3)21(29-5)18(13-16)28-4;/h12-13,19-20H,6-11,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyWRKYQIIGCYRLNM-UHFFFAOYSA-N
MW547.48 g/mol
LogP4.12
Rot. Bonds8

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111756987) has the molecular formula C23H38IN3O4 and a molecular weight of 547.48 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111756987
Molecular FormulaC23H38IN3O4
Molecular Weight547.48 g/mol
Exact Mass547.19
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCc2cc(OC)c(OC)c(OC)c2)C12CCCCC2.I
InChIInChI=1S/C23H37N3O4.HI/c1-6-30-20-14-19(23(20)10-8-7-9-11-23)26-22(24-2)25-15-16-12-17(27-3)21(29-5)18(13-16)28-4;/h12-13,19-20H,6-11,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyWRKYQIIGCYRLNM-UHFFFAOYSA-N
XLogP4.12
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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[3.3]heptan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756715
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756562
1-cyclohexyl-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110958176
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155597
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
CID 111756571
1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958920

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111756987) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCOC1CC(N/C(=N/C)NCc2cc(OC)c(OC)c(OC)c2)C12CCCCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WRKYQIIGCYRLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4.HI/c1-6-30-20-14-19(23(20)10-8-7-9-11-23)26-22(24-2)25-15-16-12-17(27-3)21(29-5)18(13-16)28-4;/h12-13,19-20H,6-11,14-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 547.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111756987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).