2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

C22H31N3O4 — CID 111201824

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-6-23-22(24-14-16-8-10-18(26-3)20(12-16)27-4)25-15-17-9-11-19(29-7-2)21(13-17)28-5/h8-13H,6-7,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyBQBNIWAAGWIUDD-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.37
Rot. Bonds10

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111201824) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111201824
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(OCC)c(OC)c1
InChIInChI=1S/C22H31N3O4/c1-6-23-22(24-14-16-8-10-18(26-3)20(12-16)27-4)25-15-17-9-11-19(29-7-2)21(13-17)28-5/h8-13H,6-7,14-15H2,1-5H3,(H2,23,24,25)
InChIKeyBQBNIWAAGWIUDD-UHFFFAOYSA-N
XLogP3.37
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.37
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-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111938889
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-butyl-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111149626
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178206
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394443
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897862
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine (CID 111201824) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1ccc(OCC)c(OC)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is BQBNIWAAGWIUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-6-23-22(24-14-16-8-10-18(26-3)20(12-16)27-4)25-15-17-9-11-19(29-7-2)21(13-17)28-5/h8-13H,6-7,14-15H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 401.51 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111201824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).