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

C18H30IN7O — CID 111834526

IUPAC1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3ccco3)n[nH]2)NCC)CC1.I
InChIInChI=1S/C18H29N7O.HI/c1-3-9-25-10-7-14(8-11-25)21-18(19-4-2)20-13-16-22-17(24-23-16)15-6-5-12-26-15;/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeySVGBVIJCOHOTNX-UHFFFAOYSA-N
MW487.39 g/mol
LogP2.61
Rot. Bonds7

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

1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111834526) has the molecular formula C18H30IN7O and a molecular weight of 487.39 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111834526
Molecular FormulaC18H30IN7O
Molecular Weight487.39 g/mol
Exact Mass487.16
IUPAC Name1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2nc(-c3ccco3)n[nH]2)NCC)CC1.I
InChIInChI=1S/C18H29N7O.HI/c1-3-9-25-10-7-14(8-11-25)21-18(19-4-2)20-13-16-22-17(24-23-16)15-6-5-12-26-15;/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H2,19,20,21)(H,22,23,24);1H
InChIKeySVGBVIJCOHOTNX-UHFFFAOYSA-N
XLogP2.61
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 52.61
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-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760284
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111839628
tert-butyl 3-[[N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466707
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111548468
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472698
1-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780280
1-ethyl-3-(1-propylpiperidin-4-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111019636
1-cyclopropyl-3-ethyl-2-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]guanidine;hydroiodide
CID 110989220
1-ethyl-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111020000
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]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111837086
4-acetyl-N-ethyl-N'-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboximidamide
CID 111546987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111834526) is 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2nc(-c3ccco3)n[nH]2)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is SVGBVIJCOHOTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O.HI/c1-3-9-25-10-7-14(8-11-25)21-18(19-4-2)20-13-16-22-17(24-23-16)15-6-5-12-26-15;/h5-6,12,14H,3-4,7-11,13H2,1-2H3,(H2,19,20,21)(H,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 487.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111834526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).