1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

C20H26ClN3O3 — CID 111174185

IUPAC1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1Cl
InChIInChI=1S/C20H26ClN3O3/c1-5-22-20(23-12-14-8-6-7-9-16(14)21)24-13-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-11H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyWQBWZMPMPWLGEZ-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.62
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine

1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (PubChem CID 111174185) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
PubChem CID111174185
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1Cl
InChIInChI=1S/C20H26ClN3O3/c1-5-22-20(23-12-14-8-6-7-9-16(14)21)24-13-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-11H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyWQBWZMPMPWLGEZ-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.62
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-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111174184
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111882896
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111217062
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111175116
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-ethylphenyl)methyl]guanidine;hydroiodide
CID 111636692
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111174187
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111175417
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264774
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430
1-ethyl-3-(2-ethylbutyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111891349
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111013392

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine (CID 111174185) is 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
The InChIKey is WQBWZMPMPWLGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-5-22-20(23-12-14-8-6-7-9-16(14)21)24-13-15-10-11-17(25-2)19(27-4)18(15)26-3/h6-11H,5,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine?
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine has a molecular weight of 391.90 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111174185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).