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

C14H18N2O3 — CID 82339519

IUPAC6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(C(=O)CCN)cc2NC1=O
InChIInChI=1S/C14H18N2O3/c1-8(2)13-14(18)16-10-7-9(11(17)5-6-15)3-4-12(10)19-13/h3-4,7-8,13H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyFKUDEAAAIIIQSM-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.57
Rot. Bonds4

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

6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82339519) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
PubChem CID82339519
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
SMILESCC(C)C1Oc2ccc(C(=O)CCN)cc2NC1=O
InChIInChI=1S/C14H18N2O3/c1-8(2)13-14(18)16-10-7-9(11(17)5-6-15)3-4-12(10)19-13/h3-4,7-8,13H,5-6,15H2,1-2H3,(H,16,18)
InChIKeyFKUDEAAAIIIQSM-UHFFFAOYSA-N
XLogP1.57
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-(2-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339518
6-(2-aminoethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339533
6-(aminomethyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82330827
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
3-[(3-oxo-2-propan-2-yl-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355032
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
N-ethyl-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-sulfonamide
CID 82355180

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one (CID 82339519) is 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is CC(C)C1Oc2ccc(C(=O)CCN)cc2NC1=O.
What is the InChIKey of 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is FKUDEAAAIIIQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8(2)13-14(18)16-10-7-9(11(17)5-6-15)3-4-12(10)19-13/h3-4,7-8,13H,5-6,15H2,1-2H3,(H,16,18).
What are the key properties of 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one?
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 262.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).