1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one

C20H28N2O3 — CID 72842741

IUPAC1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCCC(OCc2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-19-11-5-2-6-12-22(19)15-20(24)21-13-7-10-18(14-21)25-16-17-8-3-1-4-9-17/h1,3-4,8-9,18H,2,5-7,10-16H2
InChIKeyLJYNXPSCRUXMSV-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.60
Rot. Bonds5

About 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one

1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one (PubChem CID 72842741) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one
PubChem CID72842741
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one
SMILESO=C1CCCCCN1CC(=O)N1CCCC(OCc2ccccc2)C1
InChIInChI=1S/C20H28N2O3/c23-19-11-5-2-6-12-22(19)15-20(24)21-13-7-10-18(14-21)25-16-17-8-3-1-4-9-17/h1,3-4,8-9,18H,2,5-7,10-16H2
InChIKeyLJYNXPSCRUXMSV-UHFFFAOYSA-N
XLogP2.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one?
The IUPAC name of 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one (CID 72842741) is 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one?
The canonical SMILES for 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one is O=C1CCCCCN1CC(=O)N1CCCC(OCc2ccccc2)C1.
What is the InChIKey of 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one?
The InChIKey is LJYNXPSCRUXMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-19-11-5-2-6-12-22(19)15-20(24)21-13-7-10-18(14-21)25-16-17-8-3-1-4-9-17/h1,3-4,8-9,18H,2,5-7,10-16H2.
What are the key properties of 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one?
1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one has a molecular weight of 344.45 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3-phenylmethoxypiperidin-1-yl)ethyl]azepan-2-one is sourced from PubChem (CID 72842741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).