1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine

C17H29N3O — CID 111245139

IUPAC1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCCCCOC
InChIInChI=1S/C17H29N3O/c1-4-18-17(19-12-6-5-7-13-21-3)20-14-16-10-8-15(2)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyHVTYSKZVZSSKBN-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.87
Rot. Bonds9

About 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine

1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111245139) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111245139
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCCCCCOC
InChIInChI=1S/C17H29N3O/c1-4-18-17(19-12-6-5-7-13-21-3)20-14-16-10-8-15(2)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H2,18,19,20)
InChIKeyHVTYSKZVZSSKBN-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
1-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067
1-ethyl-3-(5-methoxypentyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111621799
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine (CID 111245139) is 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)cc1)NCCCCCOC.
What is the InChIKey of 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is HVTYSKZVZSSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-18-17(19-12-6-5-7-13-21-3)20-14-16-10-8-15(2)9-11-16/h8-11H,4-7,12-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine?
1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 291.44 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(5-methoxypentyl)-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111245139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).