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

C15H29IN6O — CID 111317635

IUPAC1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C15H28N6O.HI/c1-5-16-15(17-10-14-18-12(4)20-22-14)19-13-6-8-21(9-7-13)11(2)3;/h11,13H,5-10H2,1-4H3,(H2,16,17,19);1H
InChIKeyXGPULRDQZMIOAI-UHFFFAOYSA-N
MW436.34 g/mol
LogP1.92
Rot. Bonds5

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

1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111317635) has the molecular formula C15H29IN6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111317635
Molecular FormulaC15H29IN6O
Molecular Weight436.34 g/mol
Exact Mass436.14
IUPAC Name1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)no1)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C15H28N6O.HI/c1-5-16-15(17-10-14-18-12(4)20-22-14)19-13-6-8-21(9-7-13)11(2)3;/h11,13H,5-10H2,1-4H3,(H2,16,17,19);1H
InChIKeyXGPULRDQZMIOAI-UHFFFAOYSA-N
XLogP1.92
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 51.92
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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 110987529
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317817
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317818
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318836
1-ethyl-2-(1,2-oxazol-3-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111964839
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111316731
1-butan-2-yl-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110946168
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316742
1-ethyl-2-(naphthalen-1-ylmethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319023
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022143

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111317635) is 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\Cc1nc(C)no1)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is XGPULRDQZMIOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O.HI/c1-5-16-15(17-10-14-18-12(4)20-22-14)19-13-6-8-21(9-7-13)11(2)3;/h11,13H,5-10H2,1-4H3,(H2,16,17,19);1H.
What are the key properties of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111317635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).