1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

C19H25IN6O2 — CID 111764208

IUPAC1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C19H24N6O2.HI/c1-3-20-19(22-13-14-6-4-7-15(12-14)26-2)21-10-9-17-23-18(25-24-17)16-8-5-11-27-16;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyFWSOADKXOLIAKE-UHFFFAOYSA-N
MW496.35 g/mol
LogP2.99
Rot. Bonds8

About 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111764208) has the molecular formula C19H25IN6O2 and a molecular weight of 496.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111764208
Molecular FormulaC19H25IN6O2
Molecular Weight496.35 g/mol
Exact Mass496.11
IUPAC Name1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(-c2ccco2)n[nH]1.I
InChIInChI=1S/C19H24N6O2.HI/c1-3-20-19(22-13-14-6-4-7-15(12-14)26-2)21-10-9-17-23-18(25-24-17)16-8-5-11-27-16;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H
InChIKeyFWSOADKXOLIAKE-UHFFFAOYSA-N
XLogP2.99
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111762031
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111758412
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 111838928
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-methoxyethyl)guanidine
CID 111758482
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111834184
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980872
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]guanidine
CID 111835919
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111837019
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-(2-phenylpropyl)guanidine
CID 111766183
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111979911
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]guanidine
CID 111764915

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111764208) is 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCc1nc(-c2ccco2)n[nH]1.I.
What is the InChIKey of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FWSOADKXOLIAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2.HI/c1-3-20-19(22-13-14-6-4-7-15(12-14)26-2)21-10-9-17-23-18(25-24-17)16-8-5-11-27-16;/h4-8,11-12H,3,9-10,13H2,1-2H3,(H2,20,21,22)(H,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 496.35 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111764208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).