6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one

C14H18N2O3 — CID 115235943

IUPAC6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CCN1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C14H18N2O3/c1-10(17)5-7-16-12-8-11(4-6-15)2-3-13(12)19-9-14(16)18/h2-3,8H,4-7,9,15H2,1H3
InChIKeyUEOHGBBCLYIGQK-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.89
Rot. Bonds5

About 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one

6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one (PubChem CID 115235943) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
PubChem CID115235943
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
SMILESCC(=O)CCN1C(=O)COc2ccc(CCN)cc21
InChIInChI=1S/C14H18N2O3/c1-10(17)5-7-16-12-8-11(4-6-15)2-3-13(12)19-9-14(16)18/h2-3,8H,4-7,9,15H2,1H3
InChIKeyUEOHGBBCLYIGQK-UHFFFAOYSA-N
XLogP0.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-4-(2-hydroxy-2-methylpropyl)-1,4-benzoxazin-3-one
CID 115137065
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(2,3-dihydroxypropyl)-1,4-benzoxazin-3-one
CID 115122329
6-(2-aminoethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117040082
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
3-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 39162227
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one (CID 115235943) is 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one is CC(=O)CCN1C(=O)COc2ccc(CCN)cc21.
What is the InChIKey of 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
The InChIKey is UEOHGBBCLYIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(17)5-7-16-12-8-11(4-6-15)2-3-13(12)19-9-14(16)18/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one?
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115235943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).