2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine

C19H26N4O2 — CID 111078731

IUPAC2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCN(C)Cc2ccccc2)cc1OC
InChIInChI=1S/C19H26N4O2/c1-23(14-15-7-5-4-6-8-15)12-11-21-19(20)22-16-9-10-17(24-2)18(13-16)25-3/h4-10,13H,11-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyZFQCZXSDYTUBII-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.56
Rot. Bonds8

About 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111078731) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111078731
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCN(C)Cc2ccccc2)cc1OC
InChIInChI=1S/C19H26N4O2/c1-23(14-15-7-5-4-6-8-15)12-11-21-19(20)22-16-9-10-17(24-2)18(13-16)25-3/h4-10,13H,11-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyZFQCZXSDYTUBII-UHFFFAOYSA-N
XLogP2.56
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.56
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

2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111078698
2-[2-[benzyl(methyl)amino]ethyl]-1-(4-methylphenyl)guanidine
CID 111078721
2-[benzyl(methyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 8901253
2-[3-[benzyl(methyl)amino]propyl]-1-(4-methoxyphenyl)guanidine
CID 111034997
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
2-[3-[benzyl(methyl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034994
1-(3,4-dimethoxyphenyl)-2-[3-(2-fluoro-N-methylanilino)propyl]guanidine;hydroiodide
CID 111077608
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915
2-[2-[benzyl(methyl)amino]ethyl]-1-(2-phenylethyl)guanidine
CID 111078707
1-(3,4-dimethoxyphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046945
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111078731) is 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCN(C)Cc2ccccc2)cc1OC.
What is the InChIKey of 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is ZFQCZXSDYTUBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-23(14-15-7-5-4-6-8-15)12-11-21-19(20)22-16-9-10-17(24-2)18(13-16)25-3/h4-10,13H,11-12,14H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 342.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(methyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111078731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).