(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride

C22H34ClN5O — CID 118734395

About (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride

(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 118734395) has the molecular formula C22H34ClN5O and a molecular weight of 420.00 g/mol. Its IUPAC name is (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
• PubChem CID: 118734395
• Molecular Formula: C22H34ClN5O
• Molecular Weight: 420.00 g/mol
• Exact Mass: 419.25
• IUPAC Name: (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCCC[C@H]1c1nc(-c2ccc(CCCCCCCC)cc2)no1
• InChI: InChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)20-25-21(28-26-20)19-11-8-9-16-27(19)22(23)24;/h12-15,19H,2-11,16H2,1H3,(H3,23,24);1H/t19-;/m0./s1
• InChIKey: CBXWYSPJHFNHJW-FYZYNONXSA-N
• XLogP: 5.48
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.00
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride (CID 118734395) is (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride.

What is the SMILES notation for (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The canonical SMILES for (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCCC[C@H]1c1nc(-c2ccc(CCCCCCCC)cc2)no1.

What is the InChIKey of (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

The InChIKey is CBXWYSPJHFNHJW-FYZYNONXSA-N. The full InChI is InChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)20-25-21(28-26-20)19-11-8-9-16-27(19)22(23)24;/h12-15,19H,2-11,16H2,1H3,(H3,23,24);1H/t19-;/m0./s1.

What are the key properties of (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride?

(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 420.00 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 118734395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).