4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one

C16H24N2O2 — CID 82262109

IUPAC4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CCNCC(C)C)cc21
InChIInChI=1S/C16H24N2O2/c1-4-18-14-9-13(7-8-17-10-12(2)3)5-6-15(14)20-11-16(18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyJAVLZKRRUBCXGO-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.22
Rot. Bonds6

About 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 82262109) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID82262109
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CCNCC(C)C)cc21
InChIInChI=1S/C16H24N2O2/c1-4-18-14-9-13(7-8-17-10-12(2)3)5-6-15(14)20-11-16(18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3
InChIKeyJAVLZKRRUBCXGO-UHFFFAOYSA-N
XLogP2.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-bromopropyl)-4-ethyl-1,4-benzoxazin-3-one
CID 82254891
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
4-ethyl-6-(2-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 82255594
6-[2-(aminomethylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 115226078
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
3-chloro-4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)butanoic acid
CID 82351978
6-[3-(ethylamino)propyl]-4-methyl-1,4-benzoxazin-3-one
CID 96663294
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one (CID 82262109) is 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(CCNCC(C)C)cc21.
What is the InChIKey of 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is JAVLZKRRUBCXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-18-14-9-13(7-8-17-10-12(2)3)5-6-15(14)20-11-16(18)19/h5-6,9,12,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 276.38 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-(2-methylpropylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 82262109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).