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

C17H27IN6 — CID 111172534

IUPAC1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H26N6.HI/c1-4-18-17(19-12-16-22-20-13-23(16)3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,18,19,21);1H
InChIKeyZPLZXVBEQCTKPR-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.51
Rot. Bonds7

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

1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111172534) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111172534
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1C)NC(C)CCc1ccccc1.I
InChIInChI=1S/C17H26N6.HI/c1-4-18-17(19-12-16-22-20-13-23(16)3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,18,19,21);1H
InChIKeyZPLZXVBEQCTKPR-UHFFFAOYSA-N
XLogP2.51
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.51
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-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111511459
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine
CID 111126417
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111883164
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111361811
1-ethyl-3-(4-methylpentyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111943751
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172196
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111395403
1-ethyl-3-(4-phenylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111171586
1-ethyl-2-[2-(4-methylpyrazol-1-yl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111761600
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111172534) is 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1nncn1C)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is ZPLZXVBEQCTKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-4-18-17(19-12-16-22-20-13-23(16)3)21-14(2)10-11-15-8-6-5-7-9-15;/h5-9,13-14H,4,10-12H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111172534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).