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

C17H28ClN3O — CID 111197170

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\CCCCCOC)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClN3O/c1-3-19-17(20-12-5-4-6-14-22-2)21-13-11-15-7-9-16(18)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyWKKLBPDZOIEGBJ-UHFFFAOYSA-N
MW325.88 g/mol
LogP3.25
Rot. Bonds10

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine (PubChem CID 111197170) has the molecular formula C17H28ClN3O and a molecular weight of 325.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
PubChem CID111197170
Molecular FormulaC17H28ClN3O
Molecular Weight325.88 g/mol
Exact Mass325.19
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
SMILESCCN/C(=N\CCCCCOC)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H28ClN3O/c1-3-19-17(20-12-5-4-6-14-22-2)21-13-11-15-7-9-16(18)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21)
InChIKeyWKKLBPDZOIEGBJ-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.25
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-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[4-(2-methoxyethoxy)butyl]guanidine
CID 111892127
1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(3-methoxypropyl)guanidine
CID 111790518
ethyl 4-[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]butanoate;hydroiodide
CID 111197049
1-ethyl-2-(5-methoxypentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111351434
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170429
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-methoxyethyl)guanidine
CID 111790084
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974425
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110974740

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine (CID 111197170) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine is CCN/C(=N\CCCCCOC)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine?
The InChIKey is WKKLBPDZOIEGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O/c1-3-19-17(20-12-5-4-6-14-22-2)21-13-11-15-7-9-16(18)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine has a molecular weight of 325.88 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine is sourced from PubChem (CID 111197170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).