1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

C20H36N4O4 — CID 111652052

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCN(C)CCCOC
InChIInChI=1S/C20H36N4O4/c1-7-21-20(22-9-11-24(2)10-8-12-25-3)23-15-16-13-18(27-5)19(28-6)14-17(16)26-4/h13-14H,7-12,15H2,1-6H3,(H2,21,22,23)
InChIKeyCSXMWLYUUDIQST-UHFFFAOYSA-N
MW396.53 g/mol
LogP1.74
Rot. Bonds13

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111652052) has the molecular formula C20H36N4O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111652052
Molecular FormulaC20H36N4O4
Molecular Weight396.53 g/mol
Exact Mass396.27
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCN(C)CCCOC
InChIInChI=1S/C20H36N4O4/c1-7-21-20(22-9-11-24(2)10-8-12-25-3)23-15-16-13-18(27-5)19(28-6)14-17(16)26-4/h13-14H,7-12,15H2,1-6H3,(H2,21,22,23)
InChIKeyCSXMWLYUUDIQST-UHFFFAOYSA-N
XLogP1.74
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111878374
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111879925
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602
1-ethyl-3-pentyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111129188
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111691778
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652563
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651054
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216497
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651001
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine (CID 111652052) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is CSXMWLYUUDIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4/c1-7-21-20(22-9-11-24(2)10-8-12-25-3)23-15-16-13-18(27-5)19(28-6)14-17(16)26-4/h13-14H,7-12,15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 396.53 g/mol, XLogP of 1.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111652052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).