1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C19H29IN6O — CID 110987529

IUPAC1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28N6O.HI/c1-3-20-19(21-13-18-22-15(2)24-26-18)23-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-14H2,1-2H3,(H2,20,21,23);1H
InChIKeyNIKYQPLYHZRTEN-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.72
Rot. Bonds6

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 110987529) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID110987529
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NC1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H28N6O.HI/c1-3-20-19(21-13-18-22-15(2)24-26-18)23-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-14H2,1-2H3,(H2,20,21,23);1H
InChIKeyNIKYQPLYHZRTEN-UHFFFAOYSA-N
XLogP2.72
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.72
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-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 110986093
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 109459443
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110987589
1-(1-benzylpiperidin-4-yl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
CID 110987029
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317635
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-[(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-[(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)-2-[2-(diethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 110986373
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110987259

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 110987529) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)no1)NC1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NIKYQPLYHZRTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O.HI/c1-3-20-19(21-13-18-22-15(2)24-26-18)23-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16;/h4-8,17H,3,9-14H2,1-2H3,(H2,20,21,23);1H.
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.39 g/mol, XLogP of 2.72, 6 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-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110987529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).