1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine

C20H36N4O — CID 111212953

IUPAC1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C20H36N4O/c1-5-6-7-8-9-17(2)24-20(21-3)23-16-18-10-12-19(13-11-18)22-14-15-25-4/h10-13,17,22H,5-9,14-16H2,1-4H3,(H2,21,23,24)
InChIKeyKIZQGJYGODMGEW-UHFFFAOYSA-N
MW348.54 g/mol
LogP3.77
Rot. Bonds12

About 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine (PubChem CID 111212953) has the molecular formula C20H36N4O and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine.

Molecular Properties

Compound Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
PubChem CID111212953
Molecular FormulaC20H36N4O
Molecular Weight348.54 g/mol
Exact Mass348.29
IUPAC Name1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccc(NCCOC)cc1
InChIInChI=1S/C20H36N4O/c1-5-6-7-8-9-17(2)24-20(21-3)23-16-18-10-12-19(13-11-18)22-14-15-25-4/h10-13,17,22H,5-9,14-16H2,1-4H3,(H2,21,23,24)
InChIKeyKIZQGJYGODMGEW-UHFFFAOYSA-N
XLogP3.77
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.54
LogP ≤ 53.77
H-Bond Donors ≤ 53
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-butyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111151278
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212242
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine
CID 111782087
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195057
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111828478
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
N-(2-methoxyethyl)-2-[(N'-methyl-N-octan-2-ylcarbamimidoyl)amino]acetamide
CID 111212331
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-heptan-2-yl-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111195054

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine?
The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine (CID 111212953) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine.
What is the SMILES notation for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine?
The canonical SMILES for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1ccc(NCCOC)cc1.
What is the InChIKey of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine?
The InChIKey is KIZQGJYGODMGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O/c1-5-6-7-8-9-17(2)24-20(21-3)23-16-18-10-12-19(13-11-18)22-14-15-25-4/h10-13,17,22H,5-9,14-16H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine?
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine has a molecular weight of 348.54 g/mol, XLogP of 3.77, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-octan-2-ylguanidine is sourced from PubChem (CID 111212953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).