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

C16H33IN6 — CID 111495001

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/CC(C)C)NCCC(C)C.I
InChIInChI=1S/C16H32N6.HI/c1-6-15-21-20-12-22(15)10-9-18-16(19-11-14(4)5)17-8-7-13(2)3;/h12-14H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyIRNAJQOSUXFXNF-UHFFFAOYSA-N
MW436.39 g/mol
LogP2.70
Rot. Bonds9

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

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111495001) has the molecular formula C16H33IN6 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111495001
Molecular FormulaC16H33IN6
Molecular Weight436.39 g/mol
Exact Mass436.18
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/CC(C)C)NCCC(C)C.I
InChIInChI=1S/C16H32N6.HI/c1-6-15-21-20-12-22(15)10-9-18-16(19-11-14(4)5)17-8-7-13(2)3;/h12-14H,6-11H2,1-5H3,(H2,17,18,19);1H
InChIKeyIRNAJQOSUXFXNF-UHFFFAOYSA-N
XLogP2.70
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methoxypropyl)-2-(2-methylpropyl)guanidine
CID 111494748
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111822187
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492579
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
2-[2-(diethylamino)-4-methylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701386
2-(2,2-diphenylethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111516876
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111699653
2-[2-(dimethylamino)-3-ethylpentyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699358
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-propan-2-ylguanidine;hydroiodide
CID 111510335
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-phenylbutyl)guanidine;hydroiodide
CID 111699126
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(3-methylbutyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111494842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide (CID 111495001) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N/CC(C)C)NCCC(C)C.I.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is IRNAJQOSUXFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6.HI/c1-6-15-21-20-12-22(15)10-9-18-16(19-11-14(4)5)17-8-7-13(2)3;/h12-14H,6-11H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(3-methylbutyl)-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111495001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).