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

C22H31N3O3 — CID 111213393

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-6-8-19(9-7-18)16-26-2)24-13-12-17-10-11-20(27-3)21(14-17)28-4/h6-11,14H,5,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyDAGMFCKLRGNKIM-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.15
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111213393) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111213393
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-6-8-19(9-7-18)16-26-2)24-13-12-17-10-11-20(27-3)21(14-17)28-4/h6-11,14H,5,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyDAGMFCKLRGNKIM-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.15
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-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111213139
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111214629
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111213303
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339717
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111783186
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111214130

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (CID 111213393) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COC)cc1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is DAGMFCKLRGNKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-23-22(25-15-18-6-8-19(9-7-18)16-26-2)24-13-12-17-10-11-20(27-3)21(14-17)28-4/h6-11,14H,5,12-13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 385.51 g/mol, XLogP of 3.15, 10 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]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111213393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).