3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

C21H29N3O2 — CID 111287493

IUPAC3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)N(C)Cc1ccccc1C
InChIInChI=1S/C21H29N3O2/c1-5-22-21(24(3)15-18-10-7-6-9-16(18)2)23-14-13-17-11-8-12-19(26-4)20(17)25/h6-12,25H,5,13-15H2,1-4H3,(H,22,23)
InChIKeyNNZQOTGPMYWGNQ-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.35
Rot. Bonds7

About 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine

3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (PubChem CID 111287493) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
PubChem CID111287493
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)N(C)Cc1ccccc1C
InChIInChI=1S/C21H29N3O2/c1-5-22-21(24(3)15-18-10-7-6-9-16(18)2)23-14-13-17-11-8-12-19(26-4)20(17)25/h6-12,25H,5,13-15H2,1-4H3,(H,22,23)
InChIKeyNNZQOTGPMYWGNQ-UHFFFAOYSA-N
XLogP3.35
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111282326
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287588
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-(2-methylsulfanylethyl)guanidine
CID 111282721
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanoate;hydroiodide
CID 111287458
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111286549
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111281495
2-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111282751
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360996
2-[2-(diethylsulfamoyl)ethyl]-3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111980201
methyl 3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]-2-methylpropanoate
CID 111287109

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine (CID 111287493) is 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is CCN/C(=N\CCc1cccc(OC)c1O)N(C)Cc1ccccc1C.
What is the InChIKey of 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
The InChIKey is NNZQOTGPMYWGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-22-21(24(3)15-18-10-7-6-9-16(18)2)23-14-13-17-11-8-12-19(26-4)20(17)25/h6-12,25H,5,13-15H2,1-4H3,(H,22,23).
What are the key properties of 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine?
3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine has a molecular weight of 355.48 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111287493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).