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

C20H27N3O2 — CID 111895989

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-19(12-10-17)25-16-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyNGPUOTKGMHUHPU-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.97
Rot. Bonds9

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

1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine (PubChem CID 111895989) 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-phenylmethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
PubChem CID111895989
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-19(12-10-17)25-16-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23)
InChIKeyNGPUOTKGMHUHPU-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-(phenoxymethyl)phenyl]methyl]guanidine
CID 111896601
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471607
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-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111644190
2-methyl-1-(2-phenylmethoxyethyl)-3-propylguanidine
CID 111964503
1-(4-ethoxybutyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111944228
1-(2-ethoxyethyl)-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198953
1-benzyl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110952649
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111693150
1-[(4-cyclohexyloxyphenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895904

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine (CID 111895989) is 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine is CCOCCN/C(=N\C)NCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine?
The InChIKey is NGPUOTKGMHUHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-24-14-13-22-20(21-2)23-15-17-9-11-19(12-10-17)25-16-18-7-5-4-6-8-18/h4-12H,3,13-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[(4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111895989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).