1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine

C20H35N3O2 — CID 111944247

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCCOCC
InChIInChI=1S/C20H35N3O2/c1-5-21-20(22-13-7-8-14-24-6-2)23-15-18-9-11-19(12-10-18)25-16-17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H2,21,22,23)
InChIKeyVNEKQAYWXMZTHM-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.59
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine

1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 111944247) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID111944247
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCCOCC
InChIInChI=1S/C20H35N3O2/c1-5-21-20(22-13-7-8-14-24-6-2)23-15-18-9-11-19(12-10-18)25-16-17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H2,21,22,23)
InChIKeyVNEKQAYWXMZTHM-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.59
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-(3-ethoxypropyl)-3-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111221869
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-cyclopropyl-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110989461
2-[(4-cyanophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222299
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
1-(4-ethoxybutyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111944362

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine (CID 111944247) is 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(C)C)cc1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is VNEKQAYWXMZTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-5-21-20(22-13-7-8-14-24-6-2)23-15-18-9-11-19(12-10-18)25-16-17(3)4/h9-12,17H,5-8,13-16H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111944247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).