1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one

C16H22N2O3 — CID 82340565

IUPAC1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
SMILESCC(=O)N1CC(C(C)C)Oc2ccc(C(=O)CCN)cc21
InChIInChI=1S/C16H22N2O3/c1-10(2)16-9-18(11(3)19)13-8-12(14(20)6-7-17)4-5-15(13)21-16/h4-5,8,10,16H,6-7,9,17H2,1-3H3
InChIKeyZFDPZWRTXASHAC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds4

About 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one

1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one (PubChem CID 82340565) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
PubChem CID82340565
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
SMILESCC(=O)N1CC(C(C)C)Oc2ccc(C(=O)CCN)cc21
InChIInChI=1S/C16H22N2O3/c1-10(2)16-9-18(11(3)19)13-8-12(14(20)6-7-17)4-5-15(13)21-16/h4-5,8,10,16H,6-7,9,17H2,1-3H3
InChIKeyZFDPZWRTXASHAC-UHFFFAOYSA-N
XLogP1.99
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one with MolForge

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Related Compounds

4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
4-amino-1-(2-ethyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)butan-1-one
CID 82340399
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine
CID 82142993
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
6-(3-aminopropanoyl)-2-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82339519
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355284
1-acetyl-3-propan-2-yl-2,3-dihydrofuro[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82376964
7-(3-aminopropanoyl)-3,5-dimethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82233135
2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82142986
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one?
The IUPAC name of 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one (CID 82340565) is 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one.
What is the SMILES notation for 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one?
The canonical SMILES for 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one is CC(=O)N1CC(C(C)C)Oc2ccc(C(=O)CCN)cc21.
What is the InChIKey of 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one?
The InChIKey is ZFDPZWRTXASHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)16-9-18(11(3)19)13-8-12(14(20)6-7-17)4-5-15(13)21-16/h4-5,8,10,16H,6-7,9,17H2,1-3H3.
What are the key properties of 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one?
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one has a molecular weight of 290.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one is sourced from PubChem (CID 82340565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).