2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one

C16H22N2O2 — CID 82339524

IUPAC2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CC3CCCN3)cc2NC1=O
InChIInChI=1S/C16H22N2O2/c1-10(2)15-16(19)18-13-9-11(5-6-14(13)20-15)8-12-4-3-7-17-12/h5-6,9-10,12,15,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyLWEOENHWVPMZCT-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.34
Rot. Bonds3

About 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one

2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 82339524) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
PubChem CID82339524
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(CC3CCCN3)cc2NC1=O
InChIInChI=1S/C16H22N2O2/c1-10(2)15-16(19)18-13-9-11(5-6-14(13)20-15)8-12-4-3-7-17-12/h5-6,9-10,12,15,17H,3-4,7-8H2,1-2H3,(H,18,19)
InChIKeyLWEOENHWVPMZCT-UHFFFAOYSA-N
XLogP2.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82339550
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
2-methyl-7-(piperidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 116994900
3-methyl-5-(piperidin-2-ylmethyl)-1,3-dihydroindol-2-one
CID 117363131
2-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 14921538
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339889
2-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117490561
1-[4-(pyrrolidin-2-ylmethyl)phenyl]ethanol
CID 117293818

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one (CID 82339524) is 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is CC(C)C1Oc2ccc(CC3CCCN3)cc2NC1=O.
What is the InChIKey of 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LWEOENHWVPMZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)15-16(19)18-13-9-11(5-6-14(13)20-15)8-12-4-3-7-17-12/h5-6,9-10,12,15,17H,3-4,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one?
2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 274.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).