2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide

C14H21ClIN3O — CID 119117520

IUPAC2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CCOc1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C14H20ClN3O.HI/c15-11-5-7-13(8-6-11)19-10-9-17-14(16)18-12-3-1-2-4-12;/h5-8,12H,1-4,9-10H2,(H3,16,17,18);1H
InChIKeyOTQBBPRSSBSDHI-UHFFFAOYSA-N
MW409.70 g/mol
LogP3.18
Rot. Bonds5

About 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide

2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide (PubChem CID 119117520) has the molecular formula C14H21ClIN3O and a molecular weight of 409.70 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
PubChem CID119117520
Molecular FormulaC14H21ClIN3O
Molecular Weight409.70 g/mol
Exact Mass409.04
IUPAC Name2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\CCOc1ccc(Cl)cc1)NC1CCCC1
InChIInChI=1S/C14H20ClN3O.HI/c15-11-5-7-13(8-6-11)19-10-9-17-14(16)18-12-3-1-2-4-12;/h5-8,12H,1-4,9-10H2,(H3,16,17,18);1H
InChIKeyOTQBBPRSSBSDHI-UHFFFAOYSA-N
XLogP3.18
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.70
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-2-[2-(3,4-difluorophenoxy)ethyl]guanidine
CID 111806172
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
1-cyclohexyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 111805015
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
1-cyclohexyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088217
1-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
N-[2-[[amino-(cyclohexylamino)methylidene]amino]ethyl]-4-chlorobenzamide;hydroiodide
CID 111042945
3-(4-chlorophenoxy)-N-cyclopentylpropanamide
CID 108790008
1-cyclopentyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 55063965
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
1-cyclohexyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
CID 111099385

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide (CID 119117520) is 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide is I.N/C(=N\CCOc1ccc(Cl)cc1)NC1CCCC1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide?
The InChIKey is OTQBBPRSSBSDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O.HI/c15-11-5-7-13(8-6-11)19-10-9-17-14(16)18-12-3-1-2-4-12;/h5-8,12H,1-4,9-10H2,(H3,16,17,18);1H.
What are the key properties of 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide?
2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide has a molecular weight of 409.70 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethyl]-1-cyclopentylguanidine;hydroiodide is sourced from PubChem (CID 119117520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).