2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide

C13H21ClIN3O — CID 111071432

IUPAC2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cccc(Cl)c1.I
InChIInChI=1S/C13H20ClN3O.HI/c1-3-17(4-2)13(15)16-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16);1H
InChIKeyHKCHOLIHNXXZEI-UHFFFAOYSA-N
MW397.69 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide

2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111071432) has the molecular formula C13H21ClIN3O and a molecular weight of 397.69 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111071432
Molecular FormulaC13H21ClIN3O
Molecular Weight397.69 g/mol
Exact Mass397.04
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cccc(Cl)c1.I
InChIInChI=1S/C13H20ClN3O.HI/c1-3-17(4-2)13(15)16-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16);1H
InChIKeyHKCHOLIHNXXZEI-UHFFFAOYSA-N
XLogP2.99
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 75534622
1,1-diethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
N'-[2-(3-chlorophenoxy)ethyl]-2-(3-methylphenyl)ethanimidamide
CID 70693458
N'-[2-(3-chlorophenoxy)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920552
2-[2-(3-chlorophenoxy)ethyl]-1-cyclohexylguanidine
CID 111071423
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236352
N'-[2-(3-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111071453
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
N'-[2-(3-chlorophenoxy)ethyl]-N'-ethylethane-1,2-diamine
CID 103102306
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide (CID 111071432) is 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCOc1cccc(Cl)c1.I.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is HKCHOLIHNXXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O.HI/c1-3-17(4-2)13(15)16-8-9-18-12-7-5-6-11(14)10-12;/h5-7,10H,3-4,8-9H2,1-2H3,(H2,15,16);1H.
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 397.69 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111071432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).