[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate

C17H23NO4 — CID 69484451

IUPAC[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
SMILESCOCCN1CC(c2ccccc2)CCC(OC(C)=O)C1=O
InChIInChI=1S/C17H23NO4/c1-13(19)22-16-9-8-15(14-6-4-3-5-7-14)12-18(17(16)20)10-11-21-2/h3-7,15-16H,8-12H2,1-2H3
InChIKeyXUGKSZXEWJWGMS-UHFFFAOYSA-N
MW305.37 g/mol
LogP1.97
Rot. Bonds5

About [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate

[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate (PubChem CID 69484451) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
PubChem CID69484451
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate
SMILESCOCCN1CC(c2ccccc2)CCC(OC(C)=O)C1=O
InChIInChI=1S/C17H23NO4/c1-13(19)22-16-9-8-15(14-6-4-3-5-7-14)12-18(17(16)20)10-11-21-2/h3-7,15-16H,8-12H2,1-2H3
InChIKeyXUGKSZXEWJWGMS-UHFFFAOYSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate?
The IUPAC name of [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate (CID 69484451) is [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate.
What is the SMILES notation for [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate?
The canonical SMILES for [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate is COCCN1CC(c2ccccc2)CCC(OC(C)=O)C1=O.
What is the InChIKey of [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate?
The InChIKey is XUGKSZXEWJWGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13(19)22-16-9-8-15(14-6-4-3-5-7-14)12-18(17(16)20)10-11-21-2/h3-7,15-16H,8-12H2,1-2H3.
What are the key properties of [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate?
[1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate has a molecular weight of 305.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)-2-oxo-6-phenylazepan-3-yl] acetate is sourced from PubChem (CID 69484451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).