1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C26H36IN7 — CID 110948745

IUPAC1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CCN(Cc3ccccc3)CC2)NC(C)c2ccccc2)n1C.I
InChIInChI=1S/C26H35N7.HI/c1-20(23-12-8-5-9-13-23)28-26(27-18-25-31-30-21(2)32(25)3)29-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22;/h4-13,20,24H,14-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyHBZZFYSKRQIZPC-UHFFFAOYSA-N
MW573.53 g/mol
LogP4.20
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948745) has the molecular formula C26H36IN7 and a molecular weight of 573.53 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948745
Molecular FormulaC26H36IN7
Molecular Weight573.53 g/mol
Exact Mass573.21
IUPAC Name1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(/NC2CCN(Cc3ccccc3)CC2)NC(C)c2ccccc2)n1C.I
InChIInChI=1S/C26H35N7.HI/c1-20(23-12-8-5-9-13-23)28-26(27-18-25-31-30-21(2)32(25)3)29-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22;/h4-13,20,24H,14-19H2,1-3H3,(H2,27,28,29);1H
InChIKeyHBZZFYSKRQIZPC-UHFFFAOYSA-N
XLogP4.20
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.53
LogP ≤ 54.20
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110957869
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 111754071
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 119129801
1-[1-(1-benzofuran-2-yl)ethyl]-3-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 119133301
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391
2-[[[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]amino]-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039236
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
2-[(4-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine
CID 111538288
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948745) is 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(/NC2CCN(Cc3ccccc3)CC2)NC(C)c2ccccc2)n1C.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is HBZZFYSKRQIZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7.HI/c1-20(23-12-8-5-9-13-23)28-26(27-18-25-31-30-21(2)32(25)3)29-24-14-16-33(17-15-24)19-22-10-6-4-7-11-22;/h4-13,20,24H,14-19H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 573.53 g/mol, XLogP of 4.20, 7 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)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).