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

C22H31N3O4 — CID 111004677

IUPAC1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCOc1ccccc1
InChIInChI=1S/C22H31N3O4/c1-5-23-22(25-15-16-29-18-9-7-6-8-10-18)24-14-13-17-11-12-19(26-2)21(28-4)20(17)27-3/h6-12H,5,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyUXXMNCLBZSITEH-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.89
Rot. Bonds11

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

1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111004677) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
PubChem CID111004677
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCOc1ccccc1
InChIInChI=1S/C22H31N3O4/c1-5-23-22(25-15-16-29-18-9-7-6-8-10-18)24-14-13-17-11-12-19(26-2)21(28-4)20(17)27-3/h6-12H,5,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyUXXMNCLBZSITEH-UHFFFAOYSA-N
XLogP2.89
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110935047
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005630
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111779909
1-ethyl-2-(3-phenylpropyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111198420
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006712
1-ethyl-2-(2-pyridin-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111191035
2-benzyl-1-ethyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 110952276
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111589309
N-(2-phenoxyethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 55882512
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396202
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277625
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111636430

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111004677) is 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\CCc1ccc(OC)c(OC)c1OC)NCCOc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is UXXMNCLBZSITEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-5-23-22(25-15-16-29-18-9-7-6-8-10-18)24-14-13-17-11-12-19(26-2)21(28-4)20(17)27-3/h6-12H,5,13-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 2.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenoxyethyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111004677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).