2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

C26H33IN4O — CID 110954221

IUPAC2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.c1ccc(C/N=C(\NCCc2ccco2)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4O.HI/c1-3-8-22(9-4-1)20-28-26(27-16-13-25-12-7-19-31-25)29-24-14-17-30(18-15-24)21-23-10-5-2-6-11-23;/h1-12,19,24H,13-18,20-21H2,(H2,27,28,29);1H
InChIKeyVYVAAWCEMKUGBY-UHFFFAOYSA-N
MW544.48 g/mol
LogP4.84
Rot. Bonds8

About 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide

2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 110954221) has the molecular formula C26H33IN4O and a molecular weight of 544.48 g/mol. Its IUPAC name is 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID110954221
Molecular FormulaC26H33IN4O
Molecular Weight544.48 g/mol
Exact Mass544.17
IUPAC Name2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
SMILESI.c1ccc(C/N=C(\NCCc2ccco2)NC2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C26H32N4O.HI/c1-3-8-22(9-4-1)20-28-26(27-16-13-25-12-7-19-31-25)29-24-14-17-30(18-15-24)21-23-10-5-2-6-11-23;/h1-12,19,24H,13-18,20-21H2,(H2,27,28,29);1H
InChIKeyVYVAAWCEMKUGBY-UHFFFAOYSA-N
XLogP4.84
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 110986955
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054630
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060291
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909919
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054053
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111766652
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110054385
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842
1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110052473

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide (CID 110954221) is 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is I.c1ccc(C/N=C(\NCCc2ccco2)NC2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VYVAAWCEMKUGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O.HI/c1-3-8-22(9-4-1)20-28-26(27-16-13-25-12-7-19-31-25)29-24-14-17-30(18-15-24)21-23-10-5-2-6-11-23;/h1-12,19,24H,13-18,20-21H2,(H2,27,28,29);1H.
What are the key properties of 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide?
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 544.48 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110954221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).