5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide

C23H37N5O — CID 133081504

IUPAC5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide
SMILESCCCCCCCCc1ccc(-c2noc(CC)n2)cc1.[H]/N=C(\N)N1CCCC1
InChIInChI=1S/C18H26N2O.C5H11N3/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)18-19-17(4-2)21-20-18;6-5(7)8-3-1-2-4-8/h11-14H,3-10H2,1-2H3;1-4H2,(H3,6,7)
InChIKeyIURDGHBSNDDQDI-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.18
Rot. Bonds9

About 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide

5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide (PubChem CID 133081504) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide
PubChem CID133081504
Molecular FormulaC23H37N5O
Molecular Weight399.58 g/mol
Exact Mass399.30
IUPAC Name5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide
SMILESCCCCCCCCc1ccc(-c2noc(CC)n2)cc1.[H]/N=C(\N)N1CCCC1
InChIInChI=1S/C18H26N2O.C5H11N3/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)18-19-17(4-2)21-20-18;6-5(7)8-3-1-2-4-8/h11-14H,3-10H2,1-2H3;1-4H2,(H3,6,7)
InChIKeyIURDGHBSNDDQDI-UHFFFAOYSA-N
XLogP5.18
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.18
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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Related Compounds

3-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155012918
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(2S,3S)-3-hydroxy-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 118734397
1-[3-(4-tridecylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboximidamide;hydrochloride
CID 127045539
5-(cyclohexylmethyl)-3-(4-decylphenyl)-1,2,4-oxadiazole
CID 165054074
3-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]azetidine-1-carboximidamide
CID 154660666
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843
N-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-piperazin-1-ylacetamide;hydrochloride
CID 170355306
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
2-[5-(4-octylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboximidamide
CID 123915367

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide?
The IUPAC name of 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide (CID 133081504) is 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide.
What is the SMILES notation for 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide?
The canonical SMILES for 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide is CCCCCCCCc1ccc(-c2noc(CC)n2)cc1.[H]/N=C(\N)N1CCCC1.
What is the InChIKey of 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide?
The InChIKey is IURDGHBSNDDQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C5H11N3/c1-3-5-6-7-8-9-10-15-11-13-16(14-12-15)18-19-17(4-2)21-20-18;6-5(7)8-3-1-2-4-8/h11-14H,3-10H2,1-2H3;1-4H2,(H3,6,7).
What are the key properties of 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide?
5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide has a molecular weight of 399.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(4-octylphenyl)-1,2,4-oxadiazole;pyrrolidine-1-carboximidamide is sourced from PubChem (CID 133081504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).