2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine

C20H27N3O4 — CID 111793505

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(OC)ccc1O
InChIInChI=1S/C20H27N3O4/c1-5-21-20(23-13-15-11-16(25-2)7-8-17(15)24)22-12-14-6-9-18(26-3)19(10-14)27-4/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyDHRYZVNARWIYJW-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.67
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine (PubChem CID 111793505) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
PubChem CID111793505
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(OC)ccc1O
InChIInChI=1S/C20H27N3O4/c1-5-21-20(23-13-15-11-16(25-2)7-8-17(15)24)22-12-14-6-9-18(26-3)19(10-14)27-4/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23)
InChIKeyDHRYZVNARWIYJW-UHFFFAOYSA-N
XLogP2.67
TPSA84.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111794617
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111793545
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111793849
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111987144
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 111335902
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111792915

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine (CID 111793505) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1cc(OC)ccc1O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
The InChIKey is DHRYZVNARWIYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-5-21-20(23-13-15-11-16(25-2)7-8-17(15)24)22-12-14-6-9-18(26-3)19(10-14)27-4/h6-11,24H,5,12-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine has a molecular weight of 373.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111793505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).