2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine

C24H36N4O3 — CID 111339021

IUPAC2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCc1ccccc1OC
InChIInChI=1S/C24H36N4O3/c1-7-25-24(26-15-14-18-10-8-9-11-21(18)29-4)27-17-20(28(2)3)19-12-13-22(30-5)23(16-19)31-6/h8-13,16,20H,7,14-15,17H2,1-6H3,(H2,25,26,27)
InChIKeyWYXHHXQDDGWXPG-UHFFFAOYSA-N
MW428.58 g/mol
LogP3.11
Rot. Bonds11

About 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine (PubChem CID 111339021) has the molecular formula C24H36N4O3 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
PubChem CID111339021
Molecular FormulaC24H36N4O3
Molecular Weight428.58 g/mol
Exact Mass428.28
IUPAC Name2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCc1ccccc1OC
InChIInChI=1S/C24H36N4O3/c1-7-25-24(26-15-14-18-10-8-9-11-21(18)29-4)27-17-20(28(2)3)19-12-13-22(30-5)23(16-19)31-6/h8-13,16,20H,7,14-15,17H2,1-6H3,(H2,25,26,27)
InChIKeyWYXHHXQDDGWXPG-UHFFFAOYSA-N
XLogP3.11
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.11
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'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897138
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine
CID 111379462
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981899
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111757330
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111946090
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533186
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111650617
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111757289
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235161
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111963483
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766034
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine (CID 111339021) is 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine is CCN/C(=N\CC(c1ccc(OC)c(OC)c1)N(C)C)NCCc1ccccc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
The InChIKey is WYXHHXQDDGWXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O3/c1-7-25-24(26-15-14-18-10-8-9-11-21(18)29-4)27-17-20(28(2)3)19-12-13-22(30-5)23(16-19)31-6/h8-13,16,20H,7,14-15,17H2,1-6H3,(H2,25,26,27).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine?
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine has a molecular weight of 428.58 g/mol, XLogP of 3.11, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111339021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).