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

C27H44ClN5O — CID 122192897

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

(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 122192897) has the molecular formula C27H44ClN5O and a molecular weight of 490.14 g/mol. Its IUPAC name is (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• PubChem CID: 122192897
• Molecular Formula: C27H44ClN5O
• Molecular Weight: 490.14 g/mol
• Exact Mass: 489.32
• IUPAC Name: (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(CCCCCCCCCCCCCC)cc2)no1
• InChI: InChI=1S/C27H43N5O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-23(20-18-22)25-30-26(33-31-25)24-16-14-21-32(24)27(28)29;/h17-20,24H,2-16,21H2,1H3,(H3,28,29);1H/t24-;/m0./s1
• InChIKey: DEJRNGVTTOYLOU-JIDHJSLPSA-N
• XLogP: 7.43
• TPSA: 92.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.14
LogP ≤ 5	7.43
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-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?

The IUPAC name of (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 122192897) is (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

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

The canonical SMILES for (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc(CCCCCCCCCCCCCC)cc2)no1.

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

The InChIKey is DEJRNGVTTOYLOU-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H43N5O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17-19-23(20-18-22)25-30-26(33-31-25)24-16-14-21-32(24)27(28)29;/h17-20,24H,2-16,21H2,1H3,(H3,28,29);1H/t24-;/m0./s1.

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

(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 490.14 g/mol, XLogP of 7.43, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 122192897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).