6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one

C23H24N2O2 — CID 10832383

IUPAC6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H24N2O2/c26-23-24-21-10-9-19(17-22(21)27-23)8-4-5-13-25-14-11-20(12-15-25)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,24,26)
InChIKeyXSDFIKYRYXOSHQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.82
Rot. Bonds4

About 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one

6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one (PubChem CID 10832383) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one
PubChem CID10832383
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C23H24N2O2/c26-23-24-21-10-9-19(17-22(21)27-23)8-4-5-13-25-14-11-20(12-15-25)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,24,26)
InChIKeyXSDFIKYRYXOSHQ-UHFFFAOYSA-N
XLogP3.82
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one (CID 10832383) is 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C#CCCN3CCC(Cc4ccccc4)CC3)cc2o1.
What is the InChIKey of 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XSDFIKYRYXOSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-23-24-21-10-9-19(17-22(21)27-23)8-4-5-13-25-14-11-20(12-15-25)16-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,20H,5,11-16H2,(H,24,26).
What are the key properties of 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one?
6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 360.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10832383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).