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

C17H35N3O — CID 111944821

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCC(C)C1)NCCCCOCC
InChIInChI=1S/C17H35N3O/c1-4-18-17(19-11-6-7-12-21-5-2)20-14-16-10-8-9-15(3)13-16/h15-16H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyUFCZOLMONAOXSD-UHFFFAOYSA-N
MW297.49 g/mol
LogP3.18
Rot. Bonds9

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

1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine (PubChem CID 111944821) has the molecular formula C17H35N3O and a molecular weight of 297.49 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
PubChem CID111944821
Molecular FormulaC17H35N3O
Molecular Weight297.49 g/mol
Exact Mass297.28
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1CCCC(C)C1)NCCCCOCC
InChIInChI=1S/C17H35N3O/c1-4-18-17(19-11-6-7-12-21-5-2)20-14-16-10-8-9-15(3)13-16/h15-16H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyUFCZOLMONAOXSD-UHFFFAOYSA-N
XLogP3.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.49
LogP ≤ 53.18
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

2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
1-ethyl-2-[(3-methylcyclohexyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971650
1-(4-ethoxybutyl)-3-ethyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111945706
1-(4-ethoxybutyl)-3-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111946003
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111558276
1-(4-ethoxybutyl)-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559443
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111405548
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529
2-(cyclopropylmethyl)-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128884
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(3-methylcyclohexyl)methyl]guanidine
CID 111700513
1-(4-ethoxybutyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111891337
2-(cyclooctylmethyl)-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939822

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine (CID 111944821) is 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1CCCC(C)C1)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine?
The InChIKey is UFCZOLMONAOXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O/c1-4-18-17(19-11-6-7-12-21-5-2)20-14-16-10-8-9-15(3)13-16/h15-16H,4-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine?
1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine has a molecular weight of 297.49 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[(3-methylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111944821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).