5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one

C20H28N2O2 — CID 22068418

IUPAC5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
SMILESCC(C)=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C20H28N2O2/c1-15(2)6-10-21-11-7-17(8-12-21)9-13-22-20(23)18-14-16(3)4-5-19(18)24-22/h4-6,14,17H,7-13H2,1-3H3
InChIKeyWUCBCYJYFKMORI-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.97
Rot. Bonds5

About 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one

5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one (PubChem CID 22068418) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
PubChem CID22068418
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
SMILESCC(C)=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1
InChIInChI=1S/C20H28N2O2/c1-15(2)6-10-21-11-7-17(8-12-21)9-13-22-20(23)18-14-16(3)4-5-19(18)24-22/h4-6,14,17H,7-13H2,1-3H3
InChIKeyWUCBCYJYFKMORI-UHFFFAOYSA-N
XLogP3.97
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The IUPAC name of 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one (CID 22068418) is 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The canonical SMILES for 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one is CC(C)=CCN1CCC(CCn2oc3ccc(C)cc3c2=O)CC1.
What is the InChIKey of 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The InChIKey is WUCBCYJYFKMORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15(2)6-10-21-11-7-17(8-12-21)9-13-22-20(23)18-14-16(3)4-5-19(18)24-22/h4-6,14,17H,7-13H2,1-3H3.
What are the key properties of 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one has a molecular weight of 328.46 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[1-(3-methylbut-2-enyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 22068418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).