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

C14H18N2O3 — CID 82339518

IUPAC6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(N)C(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2
InChIInChI=1S/C14H18N2O3/c1-7(2)13-14(18)16-10-6-9(12(17)8(3)15)4-5-11(10)19-13/h4-8,13H,15H2,1-3H3,(H,16,18)
InChIKeyNZONEFGTNBGOPY-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.57
Rot. Bonds3

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

6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82339518) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82339518
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(N)C(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2
InChIInChI=1S/C14H18N2O3/c1-7(2)13-14(18)16-10-6-9(12(17)8(3)15)4-5-11(10)19-13/h4-8,13H,15H2,1-3H3,(H,16,18)
InChIKeyNZONEFGTNBGOPY-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-aminoacetyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339517
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
6-(2-aminopropanoyl)-4-methyl-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82339635
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 82355180
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-[1-[(2R)-2-aminopropanoyl]piperidine-4-carbonyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 119316472
N-(4-acetamidophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683124

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82339518) is 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(N)C(=O)c1ccc2c(c1)NC(=O)C(C(C)C)O2.
What is the InChIKey of 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is NZONEFGTNBGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-7(2)13-14(18)16-10-6-9(12(17)8(3)15)4-5-11(10)19-13/h4-8,13H,15H2,1-3H3,(H,16,18).
What are the key properties of 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).