2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide

C15H26IN3O — CID 111078524

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-5-18(6-2)15(16)17-7-8-19-14-10-12(3)9-13(4)11-14;/h9-11H,5-8H2,1-4H3,(H2,16,17);1H
InChIKeyLDKCKEOZNUCPJP-UHFFFAOYSA-N
MW391.30 g/mol
LogP2.96
Rot. Bonds6

About 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide

2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111078524) has the molecular formula C15H26IN3O and a molecular weight of 391.30 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111078524
Molecular FormulaC15H26IN3O
Molecular Weight391.30 g/mol
Exact Mass391.11
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C15H25N3O.HI/c1-5-18(6-2)15(16)17-7-8-19-14-10-12(3)9-13(4)11-14;/h9-11H,5-8H2,1-4H3,(H2,16,17);1H
InChIKeyLDKCKEOZNUCPJP-UHFFFAOYSA-N
XLogP2.96
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 52.96
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-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111071432
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111078526
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
3-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 60731406
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925431
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
N'-[2-(3,5-dimethylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111078515
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide (CID 111078524) is 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCOc1cc(C)cc(C)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is LDKCKEOZNUCPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O.HI/c1-5-18(6-2)15(16)17-7-8-19-14-10-12(3)9-13(4)11-14;/h9-11H,5-8H2,1-4H3,(H2,16,17);1H.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 391.30 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111078524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).