(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

C25H29N3O3 — CID 91888827

IUPAC(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-17-30-22-11-9-21(10-12-22)25(29)28-15-13-19(14-16-28)18-23-26-24(27-31-23)20-7-5-4-6-8-20/h4-12,19H,2-3,13-18H2,1H3
InChIKeySTEDCXYIFIXXRQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.01
Rot. Bonds8

About (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone

(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (PubChem CID 91888827) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
PubChem CID91888827
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone
SMILESCCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1
InChIInChI=1S/C25H29N3O3/c1-2-3-17-30-22-11-9-21(10-12-22)25(29)28-15-13-19(14-16-28)18-23-26-24(27-31-23)20-7-5-4-6-8-20/h4-12,19H,2-3,13-18H2,1H3
InChIKeySTEDCXYIFIXXRQ-UHFFFAOYSA-N
XLogP5.01
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.01
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-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone (CID 91888827) is (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is CCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1.
What is the InChIKey of (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is STEDCXYIFIXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-3-17-30-22-11-9-21(10-12-22)25(29)28-15-13-19(14-16-28)18-23-26-24(27-31-23)20-7-5-4-6-8-20/h4-12,19H,2-3,13-18H2,1H3.
What are the key properties of (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone?
(4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 419.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 91888827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).