2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C21H31N5O — CID 78160926

IUPAC2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2cccc(CCCCCCCC)c2)no1
InChIInChI=1S/C21H31N5O/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)19-24-20(27-25-19)18-13-9-14-26(18)21(22)23/h8,11-12,15,18H,2-7,9-10,13-14H2,1H3,(H3,22,23)
InChIKeyZMOZBJKDEONOQO-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.67
Rot. Bonds9

About 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 78160926) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID78160926
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2cccc(CCCCCCCC)c2)no1
InChIInChI=1S/C21H31N5O/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)19-24-20(27-25-19)18-13-9-14-26(18)21(22)23/h8,11-12,15,18H,2-7,9-10,13-14H2,1H3,(H3,22,23)
InChIKeyZMOZBJKDEONOQO-UHFFFAOYSA-N
XLogP4.67
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 78160926) is 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2cccc(CCCCCCCC)c2)no1.
What is the InChIKey of 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is ZMOZBJKDEONOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-2-3-4-5-6-7-10-16-11-8-12-17(15-16)19-24-20(27-25-19)18-13-9-14-26(18)21(22)23/h8,11-12,15,18H,2-7,9-10,13-14H2,1H3,(H3,22,23).
What are the key properties of 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 369.51 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 78160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).