4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide

C23H26ClN3O3 — CID 4031499

IUPAC4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1
InChIInChI=1S/C23H26ClN3O3/c1-4-5-14-29-20-12-8-18(9-13-20)23(28)27(16(2)3)15-21-25-22(26-30-21)17-6-10-19(24)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyJTAYXMMVLAJVJI-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.62
Rot. Bonds9

About 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide

4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 4031499) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID4031499
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
SMILESCCCCOc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1
InChIInChI=1S/C23H26ClN3O3/c1-4-5-14-29-20-12-8-18(9-13-20)23(28)27(16(2)3)15-21-25-22(26-30-21)17-6-10-19(24)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3
InChIKeyJTAYXMMVLAJVJI-UHFFFAOYSA-N
XLogP5.62
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide (CID 4031499) is 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide is CCCCOc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)cc1.
What is the InChIKey of 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is JTAYXMMVLAJVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-4-5-14-29-20-12-8-18(9-13-20)23(28)27(16(2)3)15-21-25-22(26-30-21)17-6-10-19(24)11-7-17/h6-13,16H,4-5,14-15H2,1-3H3.
What are the key properties of 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide?
4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 427.93 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4031499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).