1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine

C20H27N3O2 — CID 111896601

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-18(12-10-17)16-25-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyCEMLRIRZIGGYDL-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.97
Rot. Bonds9

About 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine

1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine (PubChem CID 111896601) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
PubChem CID111896601
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(COc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-18(12-10-17)16-25-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyCEMLRIRZIGGYDL-UHFFFAOYSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111895989
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471607
1-[(4-cyanophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004724
1-(2-ethoxyethyl)-2-methyl-3-[(2-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111894696
N,N-dimethyl-4-[[[N'-methyl-N-[[4-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874948
methyl 4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzoate
CID 111005357
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111791302
N-ethyl-4-[[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111004534
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111646116
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006358

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine (CID 111896601) is 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine is CCOCCN/C(=N\C)NCc1ccc(COc2ccccc2)cc1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
The InChIKey is CEMLRIRZIGGYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-18(12-10-17)16-25-19-7-5-4-6-8-19/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine has a molecular weight of 341.46 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[[4-(phenoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111896601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).