1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

C19H31IN6O — CID 111699594

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-18-24-23-14-25(18)9-7-21-19(20-6-2)22-8-10-26-17-12-15(3)11-16(4)13-17;/h11-14H,5-10H2,1-4H3,(H2,20,21,22);1H
InChIKeyXWTYVPDFIGQLAX-UHFFFAOYSA-N
MW486.40 g/mol
LogP2.71
Rot. Bonds9

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111699594) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111699594
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCn1cnnc1CC)NCCOc1cc(C)cc(C)c1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-18-24-23-14-25(18)9-7-21-19(20-6-2)22-8-10-26-17-12-15(3)11-16(4)13-17;/h11-14H,5-10H2,1-4H3,(H2,20,21,22);1H
InChIKeyXWTYVPDFIGQLAX-UHFFFAOYSA-N
XLogP2.71
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenoxyethyl)guanidine
CID 111509961
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111519329
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111701380
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700909
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111520608
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111514085
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111700631
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111701183
1-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111518112
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide (CID 111699594) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCn1cnnc1CC)NCCOc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is XWTYVPDFIGQLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-5-18-24-23-14-25(18)9-7-21-19(20-6-2)22-8-10-26-17-12-15(3)11-16(4)13-17;/h11-14H,5-10H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111699594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).