2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine

C19H29N3O3 — CID 111819896

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
SMILESCCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C12CCC2
InChIInChI=1S/C19H29N3O3/c1-4-25-17-11-16(19(17)8-5-9-19)22-18(20)21-12-13-6-7-14(23-2)15(10-13)24-3/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyYBSIEHWUTORKIV-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.46
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine (PubChem CID 111819896) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
PubChem CID111819896
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
SMILESCCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C12CCC2
InChIInChI=1S/C19H29N3O3/c1-4-25-17-11-16(19(17)8-5-9-19)22-18(20)21-12-13-6-7-14(23-2)15(10-13)24-3/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyYBSIEHWUTORKIV-UHFFFAOYSA-N
XLogP2.46
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.46
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-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 111756510
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111823225
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
2-[(3,4-dimethoxyphenyl)methyl]-1-spiro[3.4]octan-3-ylguanidine
CID 120514402
2-(cyclobutylmethyl)-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine
CID 111819902
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268
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-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111024993
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine (CID 111819896) is 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine is CCOC1CC(N/C(N)=N/Cc2ccc(OC)c(OC)c2)C12CCC2.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine?
The InChIKey is YBSIEHWUTORKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-25-17-11-16(19(17)8-5-9-19)22-18(20)21-12-13-6-7-14(23-2)15(10-13)24-3/h6-7,10,16-17H,4-5,8-9,11-12H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine has a molecular weight of 347.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-(3-ethoxyspiro[3.3]heptan-1-yl)guanidine is sourced from PubChem (CID 111819896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).