1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide

C16H27IN6O — CID 111493821

IUPAC1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/Cc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C16H26N6O.HI/c1-5-14-21-19-12-22(14)9-8-17-15(20-16(2,3)4)18-11-13-7-6-10-23-13;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,20);1H
InChIKeyQHNNEQGFBMKDFL-UHFFFAOYSA-N
MW446.34 g/mol
LogP2.59
Rot. Bonds6

About 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide

1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111493821) has the molecular formula C16H27IN6O and a molecular weight of 446.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111493821
Molecular FormulaC16H27IN6O
Molecular Weight446.34 g/mol
Exact Mass446.13
IUPAC Name1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCc1nncn1CCN/C(=N/Cc1ccco1)NC(C)(C)C.I
InChIInChI=1S/C16H26N6O.HI/c1-5-14-21-19-12-22(14)9-8-17-15(20-16(2,3)4)18-11-13-7-6-10-23-13;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,20);1H
InChIKeyQHNNEQGFBMKDFL-UHFFFAOYSA-N
XLogP2.59
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111491239
1-tert-butyl-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110965775
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111700023
2-[[(tert-butylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111547266
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111701315
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111511592
3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-1-(furan-2-ylmethyl)-1-methyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515462
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111514915
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111515237
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111514918

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide (CID 111493821) is 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is CCc1nncn1CCN/C(=N/Cc1ccco1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is QHNNEQGFBMKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O.HI/c1-5-14-21-19-12-22(14)9-8-17-15(20-16(2,3)4)18-11-13-7-6-10-23-13;/h6-7,10,12H,5,8-9,11H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide?
1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 446.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111493821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).