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

C14H24IN3O — CID 111078526

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCc1cc(C)cc(OCC/N=C(\N)NC(C)C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-10(2)17-14(15)16-5-6-18-13-8-11(3)7-12(4)9-13;/h7-10H,5-6H2,1-4H3,(H3,15,16,17);1H
InChIKeyLTUCFRMRUZVGCM-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.61
Rot. Bonds5

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

2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (PubChem CID 111078526) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
PubChem CID111078526
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
SMILESCc1cc(C)cc(OCC/N=C(\N)NC(C)C)c1.I
InChIInChI=1S/C14H23N3O.HI/c1-10(2)17-14(15)16-5-6-18-13-8-11(3)7-12(4)9-13;/h7-10H,5-6H2,1-4H3,(H3,15,16,17);1H
InChIKeyLTUCFRMRUZVGCM-UHFFFAOYSA-N
XLogP2.61
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.61
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

2-(2-phenoxyethyl)-1-propan-2-ylguanidine
CID 62361568
2-[2-(3,5-dimethylphenoxy)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111078554
1-propan-2-yl-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071967
2-[2-(4-bromophenoxy)ethyl]-1-propan-2-ylguanidine
CID 111088989
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077
2-[2-(2,4-difluorophenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111752212
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
2-[2-(3,5-dimethylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111818651
1-amino-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 64869053
methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 87040329
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-propan-2-ylguanidine
CID 111057784

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide (CID 111078526) is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is Cc1cc(C)cc(OCC/N=C(\N)NC(C)C)c1.I.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
The InChIKey is LTUCFRMRUZVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-10(2)17-14(15)16-5-6-18-13-8-11(3)7-12(4)9-13;/h7-10H,5-6H2,1-4H3,(H3,15,16,17);1H.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide?
2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111078526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).