2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

C25H35N7O — CID 111514918

IUPAC2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C25H35N7O/c1-2-24-30-29-20-32(24)16-13-26-25(27-18-21-10-5-3-6-11-21)28-19-22(23-12-9-17-33-23)31-14-7-4-8-15-31/h3,5-6,9-12,17,20,22H,2,4,7-8,13-16,18-19H2,1H3,(H2,26,27,28)
InChIKeyFFLASAQYLINZCV-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.40
Rot. Bonds10

About 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine

2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine (PubChem CID 111514918) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
PubChem CID111514918
Molecular FormulaC25H35N7O
Molecular Weight449.60 g/mol
Exact Mass449.29
IUPAC Name2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccc1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C25H35N7O/c1-2-24-30-29-20-32(24)16-13-26-25(27-18-21-10-5-3-6-11-21)28-19-22(23-12-9-17-33-23)31-14-7-4-8-15-31/h3,5-6,9-12,17,20,22H,2,4,7-8,13-16,18-19H2,1H3,(H2,26,27,28)
InChIKeyFFLASAQYLINZCV-UHFFFAOYSA-N
XLogP3.40
TPSA83.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.40
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-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
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111510019
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008294
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020632
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304712
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111304807
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111303983
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111305014
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111988669
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111492729
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008102

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The IUPAC name of 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) is 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The canonical SMILES for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is CCc1nncn1CCN/C(=N\Cc1ccccc1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
The InChIKey is FFLASAQYLINZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O/c1-2-24-30-29-20-32(24)16-13-26-25(27-18-21-10-5-3-6-11-21)28-19-22(23-12-9-17-33-23)31-14-7-4-8-15-31/h3,5-6,9-12,17,20,22H,2,4,7-8,13-16,18-19H2,1H3,(H2,26,27,28).
What are the key properties of 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine?
2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine has a molecular weight of 449.60 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine is sourced from PubChem (CID 111514918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).