1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

C26H39N7 — CID 111495434

IUPAC1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCc1nncn1CC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC2CCC1C2
InChIInChI=1S/C26H39N7/c1-2-25-31-28-19-33(25)15-12-27-26(30-24-17-21-8-9-22(24)16-21)29-23-10-13-32(14-11-23)18-20-6-4-3-5-7-20/h3-7,19,21-24H,2,8-18H2,1H3,(H2,27,29,30)
InChIKeyQGXFGSFBWDSZPX-UHFFFAOYSA-N
MW449.65 g/mol
LogP3.23
Rot. Bonds8

About 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine

1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (PubChem CID 111495434) has the molecular formula C26H39N7 and a molecular weight of 449.65 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
PubChem CID111495434
Molecular FormulaC26H39N7
Molecular Weight449.65 g/mol
Exact Mass449.33
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
SMILESCCc1nncn1CC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC2CCC1C2
InChIInChI=1S/C26H39N7/c1-2-25-31-28-19-33(25)15-12-27-26(30-24-17-21-8-9-22(24)16-21)29-23-10-13-32(14-11-23)18-20-6-4-3-5-7-20/h3-7,19,21-24H,2,8-18H2,1H3,(H2,27,29,30)
InChIKeyQGXFGSFBWDSZPX-UHFFFAOYSA-N
XLogP3.23
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.65
LogP ≤ 53.23
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

N-(1-benzylpiperidin-4-yl)-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111493017
1-(1-benzylpiperidin-4-yl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]guanidine;hydroiodide
CID 111513517
1-(1-benzylpiperidin-4-yl)-3-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 11936735
1-cyclopropyl-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111495550
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492378
1-cyclohexyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492377
4-benzyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-(2-methoxyethyl)piperazine-1-carboximidamide
CID 111493354
2-[2-(3-chlorophenyl)ethyl]-1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111516937
ethyl 4-[[N-cyclohexyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111493139
4-benzyl-N'-(3-ethoxypropyl)-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]piperazine-1-carboximidamide
CID 111493258
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine (CID 111495434) is 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is CCc1nncn1CC/N=C(/NC1CCN(Cc2ccccc2)CC1)NC1CC2CCC1C2.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
The InChIKey is QGXFGSFBWDSZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7/c1-2-25-31-28-19-33(25)15-12-27-26(30-24-17-21-8-9-22(24)16-21)29-23-10-13-32(14-11-23)18-20-6-4-3-5-7-20/h3-7,19,21-24H,2,8-18H2,1H3,(H2,27,29,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine?
1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine has a molecular weight of 449.65 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-(2-bicyclo[2.2.1]heptanyl)-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111495434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).