1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

C22H32IN5 — CID 110986093

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N5.HI/c1-3-23-22(24-16-21-11-7-8-18(2)25-21)26-20-12-14-27(15-13-20)17-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H2,23,24,26);1H
InChIKeyVZAPLBTZGAWLLJ-UHFFFAOYSA-N
MW493.44 g/mol
LogP3.73
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 110986093) has the molecular formula C22H32IN5 and a molecular weight of 493.44 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID110986093
Molecular FormulaC22H32IN5
Molecular Weight493.44 g/mol
Exact Mass493.17
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)n1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C22H31N5.HI/c1-3-23-22(24-16-21-11-7-8-18(2)25-21)26-20-12-14-27(15-13-20)17-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H2,23,24,26);1H
InChIKeyVZAPLBTZGAWLLJ-UHFFFAOYSA-N
XLogP3.73
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.73
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-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 110987529
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111256685
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 110987540
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110986763
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708474
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110986255
1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110987029
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987017
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111548964
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111771103

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide (CID 110986093) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)n1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is VZAPLBTZGAWLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5.HI/c1-3-23-22(24-16-21-11-7-8-18(2)25-21)26-20-12-14-27(15-13-20)17-19-9-5-4-6-10-19;/h4-11,20H,3,12-17H2,1-2H3,(H2,23,24,26);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 493.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110986093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).