1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

C14H24IN3O — CID 75534622

IUPAC1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cccc(C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-9-10-18-13-8-6-7-12(3)11-13;/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16);1H
InChIKeyIMYHGYAFWQISCL-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.65
Rot. Bonds6

About 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide

1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 75534622) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID75534622
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCOc1cccc(C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-9-10-18-13-8-6-7-12(3)11-13;/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16);1H
InChIKeyIMYHGYAFWQISCL-UHFFFAOYSA-N
XLogP2.65
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.65
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-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
2-[2-(3-chlorophenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111071432
1-ethyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62364211
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
N'-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111032037
1-cyclopentyl-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 62369394
1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925801
1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
N,N-diethyl-3-[[ethylamino-[2-(3-methylphenoxy)ethylamino]methylidene]amino]propanamide
CID 111366859

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide (CID 75534622) is 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CCOc1cccc(C)c1.I.
What is the InChIKey of 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is IMYHGYAFWQISCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-4-17(5-2)14(15)16-9-10-18-13-8-6-7-12(3)11-13;/h6-8,11H,4-5,9-10H2,1-3H3,(H2,15,16);1H.
What are the key properties of 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide?
1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 75534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).