1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine

C21H33N3O3 — CID 111756510

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCc2ccc(OC)c(OC)c2)C12CCCC2
InChIInChI=1S/C21H33N3O3/c1-5-27-19-13-18(21(19)10-6-7-11-21)24-20(22-2)23-14-15-8-9-16(25-3)17(12-15)26-4/h8-9,12,18-19H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyMIBMLRNKPDRWAU-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.11
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine (PubChem CID 111756510) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
PubChem CID111756510
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCc2ccc(OC)c(OC)c2)C12CCCC2
InChIInChI=1S/C21H33N3O3/c1-5-27-19-13-18(21(19)10-6-7-11-21)24-20(22-2)23-14-15-8-9-16(25-3)17(12-15)26-4/h8-9,12,18-19H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyMIBMLRNKPDRWAU-UHFFFAOYSA-N
XLogP3.11
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756562
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111756987
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-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155597
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-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-cyclopentyl-3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methylguanidine
CID 110992277
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine (CID 111756510) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine is CCOC1CC(N/C(=N/C)NCc2ccc(OC)c(OC)c2)C12CCCC2.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine?
The InChIKey is MIBMLRNKPDRWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-27-19-13-18(21(19)10-6-7-11-21)24-20(22-2)23-14-15-8-9-16(25-3)17(12-15)26-4/h8-9,12,18-19H,5-7,10-11,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine has a molecular weight of 375.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine is sourced from PubChem (CID 111756510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).