1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine

C21H33N3O3 — CID 111756562

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCc2ccc(OC)c(OC)c2)C12CCC2
InChIInChI=1S/C21H33N3O3/c1-5-27-19-14-18(21(19)10-6-11-21)24-20(22-2)23-12-9-15-7-8-16(25-3)17(13-15)26-4/h7-8,13,18-19H,5-6,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyLNUQDACMEQBEIM-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.76
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine (PubChem CID 111756562) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
PubChem CID111756562
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCc2ccc(OC)c(OC)c2)C12CCC2
InChIInChI=1S/C21H33N3O3/c1-5-27-19-14-18(21(19)10-6-11-21)24-20(22-2)23-12-9-15-7-8-16(25-3)17(13-15)26-4/h7-8,13,18-19H,5-6,9-12,14H2,1-4H3,(H2,22,23,24)
InChIKeyLNUQDACMEQBEIM-UHFFFAOYSA-N
XLogP2.76
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.76
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-[(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
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819896
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)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111756670
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine;hydroiodide
CID 111756571

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine (CID 111756562) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine is CCOC1CC(N/C(=N/C)NCCc2ccc(OC)c(OC)c2)C12CCC2.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine?
The InChIKey is LNUQDACMEQBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-5-27-19-14-18(21(19)10-6-11-21)24-20(22-2)23-12-9-15-7-8-16(25-3)17(13-15)26-4/h7-8,13,18-19H,5-6,9-12,14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine has a molecular weight of 375.51 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine is sourced from PubChem (CID 111756562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).