1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C16H27IN6O2 — CID 111664598

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC(C)(O)c1ccc(C)o1.I
InChIInChI=1S/C16H26N6O2.HI/c1-5-17-15(18-9-14-21-20-11-22(14)6-2)19-10-16(4,23)13-8-7-12(3)24-13;/h7-8,11,23H,5-6,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyYATBVJZYUZJAMP-UHFFFAOYSA-N
MW462.34 g/mol
LogP1.78
Rot. Bonds7

About 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111664598) has the molecular formula C16H27IN6O2 and a molecular weight of 462.34 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
PubChem CID111664598
Molecular FormulaC16H27IN6O2
Molecular Weight462.34 g/mol
Exact Mass462.12
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC(C)(O)c1ccc(C)o1.I
InChIInChI=1S/C16H26N6O2.HI/c1-5-17-15(18-9-14-21-20-11-22(14)6-2)19-10-16(4,23)13-8-7-12(3)24-13;/h7-8,11,23H,5-6,9-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyYATBVJZYUZJAMP-UHFFFAOYSA-N
XLogP1.78
TPSA100.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111663566
2-benzyl-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663799
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111663508
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 109404276
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111663509
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111663275
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111663847
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664292
1-ethyl-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
CID 111664290
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111664565
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139152
1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111664233

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111664598) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCC(C)(O)c1ccc(C)o1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is YATBVJZYUZJAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2.HI/c1-5-17-15(18-9-14-21-20-11-22(14)6-2)19-10-16(4,23)13-8-7-12(3)24-13;/h7-8,11,23H,5-6,9-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 462.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111664598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).