2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine

C15H22ClN3O — CID 111071423

IUPAC2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
SMILESN/C(=N\CCOc1cccc(Cl)c1)NC1CCCCC1
InChIInChI=1S/C15H22ClN3O/c16-12-5-4-8-14(11-12)20-10-9-18-15(17)19-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H3,17,18,19)
InChIKeyJVKUSZBYKZWJGX-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine

2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine (PubChem CID 111071423) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
PubChem CID111071423
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
SMILESN/C(=N\CCOc1cccc(Cl)c1)NC1CCCCC1
InChIInChI=1S/C15H22ClN3O/c16-12-5-4-8-14(11-12)20-10-9-18-15(17)19-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H3,17,18,19)
InChIKeyJVKUSZBYKZWJGX-UHFFFAOYSA-N
XLogP2.96
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.96
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-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119117520
1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
N'-[2-(3-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920552
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111071453
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
2-[2-(3-chlorophenoxy)ethylsulfanyl]-N-cyclopentylpropanamide
CID 60542050
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 18094726
1-cyclopropyl-2-[2-(2,6-dimethylphenoxy)ethyl]guanidine
CID 110917136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine (CID 111071423) is 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine is N/C(=N\CCOc1cccc(Cl)c1)NC1CCCCC1.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine?
The InChIKey is JVKUSZBYKZWJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c16-12-5-4-8-14(11-12)20-10-9-18-15(17)19-13-6-2-1-3-7-13/h4-5,8,11,13H,1-3,6-7,9-10H2,(H3,17,18,19).
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine?
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine has a molecular weight of 295.81 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine is sourced from PubChem (CID 111071423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).