1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H24N6O — CID 119133301

IUPAC1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NC2CC2)NC(C)c2cc3ccccc3o2)n1C
InChIInChI=1S/C19H24N6O/c1-12(17-10-14-6-4-5-7-16(14)26-17)21-19(22-15-8-9-15)20-11-18-24-23-13(2)25(18)3/h4-7,10,12,15H,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyORVKEJBKRYEUDC-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.83
Rot. Bonds5

About 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 119133301) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID119133301
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NC2CC2)NC(C)c2cc3ccccc3o2)n1C
InChIInChI=1S/C19H24N6O/c1-12(17-10-14-6-4-5-7-16(14)26-17)21-19(22-15-8-9-15)20-11-18-24-23-13(2)25(18)3/h4-7,10,12,15H,8-9,11H2,1-3H3,(H2,20,21,22)
InChIKeyORVKEJBKRYEUDC-UHFFFAOYSA-N
XLogP2.83
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.83
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'}

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Related Compounds

1-[1-(1-benzofuran-2-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111378245
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119129801
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133281
1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948745
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119116589
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
(1R)-1-(1-benzofuran-2-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 94026757
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111173267
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119158097
1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
CID 119116185

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 119133301) is 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nnc(C/N=C(\NC2CC2)NC(C)c2cc3ccccc3o2)n1C.
What is the InChIKey of 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is ORVKEJBKRYEUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-12(17-10-14-6-4-5-7-16(14)26-17)21-19(22-15-8-9-15)20-11-18-24-23-13(2)25(18)3/h4-7,10,12,15H,8-9,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 352.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 119133301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).