2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C17H23N3O3 — CID 3324480

IUPAC2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C17H23N3O3/c21-16(18-8-5-11-19-9-3-4-10-19)12-20-14-6-1-2-7-15(14)23-13-17(20)22/h1-2,6-7H,3-5,8-13H2,(H,18,21)
InChIKeyAMNZLBKZRWCODD-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.01
Rot. Bonds6

About 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 3324480) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID3324480
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C17H23N3O3/c21-16(18-8-5-11-19-9-3-4-10-19)12-20-14-6-1-2-7-15(14)23-13-17(20)22/h1-2,6-7H,3-5,8-13H2,(H,18,21)
InChIKeyAMNZLBKZRWCODD-UHFFFAOYSA-N
XLogP1.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.01
H-Bond Donors ≤ 51
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 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 3324480) is 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is AMNZLBKZRWCODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c21-16(18-8-5-11-19-9-3-4-10-19)12-20-14-6-1-2-7-15(14)23-13-17(20)22/h1-2,6-7H,3-5,8-13H2,(H,18,21).
What are the key properties of 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 317.39 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 3324480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).