1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine

C20H29ClN6O — CID 111588255

IUPAC1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H29ClN6O/c1-2-22-20(24-11-14-27-12-4-3-5-13-27)23-10-9-18-25-19(26-28-18)16-7-6-8-17(21)15-16/h6-8,15H,2-5,9-14H2,1H3,(H2,22,23,24)
InChIKeyVSCXFJGCXKMSLU-UHFFFAOYSA-N
MW404.95 g/mol
LogP2.97
Rot. Bonds8

About 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111588255) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
PubChem CID111588255
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCN1CCCCC1)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C20H29ClN6O/c1-2-22-20(24-11-14-27-12-4-3-5-13-27)23-10-9-18-25-19(26-28-18)16-7-6-8-17(21)15-16/h6-8,15H,2-5,9-14H2,1H3,(H2,22,23,24)
InChIKeyVSCXFJGCXKMSLU-UHFFFAOYSA-N
XLogP2.97
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 52.97
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

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111588095
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612640
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111588232
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111612296
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111588298
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791621
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111612831
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111612616
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111555025

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine (CID 111588255) is 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CCN1CCCCC1)NCCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is VSCXFJGCXKMSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-2-22-20(24-11-14-27-12-4-3-5-13-27)23-10-9-18-25-19(26-28-18)16-7-6-8-17(21)15-16/h6-8,15H,2-5,9-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine?
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 404.95 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111588255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).