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

C22H22N2O2 — CID 10783792

IUPAC6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C22H22N2O2/c25-22-23-20-9-8-18(16-21(20)26-22)7-4-12-24-13-10-19(11-14-24)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H,23,25)
InChIKeyHKUQSTGIJZJZJV-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.43
Rot. Bonds3

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

6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one (PubChem CID 10783792) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one
PubChem CID10783792
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2o1
InChIInChI=1S/C22H22N2O2/c25-22-23-20-9-8-18(16-21(20)26-22)7-4-12-24-13-10-19(11-14-24)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H,23,25)
InChIKeyHKUQSTGIJZJZJV-UHFFFAOYSA-N
XLogP3.43
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.43
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-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one (CID 10783792) is 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccccc4)CC3)cc2o1.
What is the InChIKey of 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is HKUQSTGIJZJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-22-23-20-9-8-18(16-21(20)26-22)7-4-12-24-13-10-19(11-14-24)15-17-5-2-1-3-6-17/h1-3,5-6,8-9,16,19H,10-15H2,(H,23,25).
What are the key properties of 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one?
6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 346.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 10783792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).