1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

C22H28N6O2 — CID 110055590

IUPAC1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NC2CCc3nc(C)nn3C2)cc1
InChIInChI=1S/C22H28N6O2/c1-16-25-21-10-7-18(15-28(21)27-16)26-22(23-12-11-20-4-3-13-30-20)24-14-17-5-8-19(29-2)9-6-17/h3-6,8-9,13,18H,7,10-12,14-15H2,1-2H3,(H2,23,24,26)
InChIKeyDQLHBFOVUBFOEU-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.48
Rot. Bonds7

About 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine

1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (PubChem CID 110055590) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
PubChem CID110055590
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
SMILESCOc1ccc(C/N=C(\NCCc2ccco2)NC2CCc3nc(C)nn3C2)cc1
InChIInChI=1S/C22H28N6O2/c1-16-25-21-10-7-18(15-28(21)27-16)26-22(23-12-11-20-4-3-13-30-20)24-14-17-5-8-19(29-2)9-6-17/h3-6,8-9,13,18H,7,10-12,14-15H2,1-2H3,(H2,23,24,26)
InChIKeyDQLHBFOVUBFOEU-UHFFFAOYSA-N
XLogP2.48
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055559
1-[2-(furan-2-yl)ethyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-(2-thiophen-2-ylethyl)guanidine
CID 110055584
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine
CID 110059354
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]guanidine
CID 110059352
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-pyridin-2-ylpyrrolidin-3-yl)guanidine
CID 110060946
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-prop-2-enylguanidine;hydroiodide
CID 136701322
2-butyl-1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110055762
2-(3-ethoxypropyl)-1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110055804
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 110055784
1-[2-(furan-2-yl)ethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-propylguanidine;hydroiodide
CID 110055855
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 110055861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine (CID 110055590) is 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is COc1ccc(C/N=C(\NCCc2ccco2)NC2CCc3nc(C)nn3C2)cc1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
The InChIKey is DQLHBFOVUBFOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-25-21-10-7-18(15-28(21)27-16)26-22(23-12-11-20-4-3-13-30-20)24-14-17-5-8-19(29-2)9-6-17/h3-6,8-9,13,18H,7,10-12,14-15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine?
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine has a molecular weight of 408.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine is sourced from PubChem (CID 110055590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).