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

C21H30N4O2 — CID 111034463

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccccc2CN(C)C)cc1OC
InChIInChI=1S/C21H30N4O2/c1-25(2)15-18-8-6-5-7-17(18)14-24-21(22)23-12-11-16-9-10-19(26-3)20(13-16)27-4/h5-10,13H,11-12,14-15H2,1-4H3,(H3,22,23,24)
InChIKeyZRGGDPMXKYSTDN-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.41
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine (PubChem CID 111034463) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
PubChem CID111034463
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine
SMILESCOc1ccc(CCN/C(N)=N/Cc2ccccc2CN(C)C)cc1OC
InChIInChI=1S/C21H30N4O2/c1-25(2)15-18-8-6-5-7-17(18)14-24-21(22)23-12-11-16-9-10-19(26-3)20(13-16)27-4/h5-10,13H,11-12,14-15H2,1-4H3,(H3,22,23,24)
InChIKeyZRGGDPMXKYSTDN-UHFFFAOYSA-N
XLogP2.41
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.41
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]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111213941
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053926
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]guanidine;hydroiodide
CID 111044283
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047461
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024
2-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]guanidine
CID 111810530
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
2-[(2-butoxy-3-pyridinyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111083443

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine (CID 111034463) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine is COc1ccc(CCN/C(N)=N/Cc2ccccc2CN(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine?
The InChIKey is ZRGGDPMXKYSTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-25(2)15-18-8-6-5-7-17(18)14-24-21(22)23-12-11-16-9-10-19(26-3)20(13-16)27-4/h5-10,13H,11-12,14-15H2,1-4H3,(H3,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111034463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).