3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one

C22H26N2O2 — CID 59630075

IUPAC3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
InChIKeyYTYIYWWXYTYCHB-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one

3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 59630075) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID59630075
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C22H26N2O2/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2
InChIKeyYTYIYWWXYTYCHB-UHFFFAOYSA-N
XLogP4.25
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 59630075) is 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is YTYIYWWXYTYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-22-24(20-10-4-5-11-21(20)26-22)15-7-6-14-23-16-12-19(13-17-23)18-8-2-1-3-9-18/h1-5,8-11,19H,6-7,12-17H2.
What are the key properties of 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one?
3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperidin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).