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

C18H25N3O3 — CID 3551659

IUPAC3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C18H25N3O3/c22-17(19-9-5-12-20-10-3-4-11-20)8-13-21-15-6-1-2-7-16(15)24-14-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22)
InChIKeyIUQGATGMKRAERC-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.40
Rot. Bonds7

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

3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (PubChem CID 3551659) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
PubChem CID3551659
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
SMILESO=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1
InChIInChI=1S/C18H25N3O3/c22-17(19-9-5-12-20-10-3-4-11-20)8-13-21-15-6-1-2-7-16(15)24-14-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22)
InChIKeyIUQGATGMKRAERC-UHFFFAOYSA-N
XLogP1.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.40
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 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide (CID 3551659) is 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide is O=C(CCN1C(=O)COc2ccccc21)NCCCN1CCCC1.
What is the InChIKey of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
The InChIKey is IUQGATGMKRAERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(19-9-5-12-20-10-3-4-11-20)8-13-21-15-6-1-2-7-16(15)24-14-18(21)23/h1-2,6-7H,3-5,8-14H2,(H,19,22).
What are the key properties of 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide?
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide has a molecular weight of 331.42 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzoxazin-4-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide is sourced from PubChem (CID 3551659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).