6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

C16H22N2O3 — CID 82339908

IUPAC6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)C(C)N)cc21
InChIInChI=1S/C16H22N2O3/c1-5-8-18-12-9-11(14(19)10(2)17)6-7-13(12)21-16(3,4)15(18)20/h6-7,9-10H,5,8,17H2,1-4H3
InChIKeyQQPBDCPBMOOOII-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.13
Rot. Bonds4

About 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one

6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82339908) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82339908
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)(C)Oc2ccc(C(=O)C(C)N)cc21
InChIInChI=1S/C16H22N2O3/c1-5-8-18-12-9-11(14(19)10(2)17)6-7-13(12)21-16(3,4)15(18)20/h6-7,9-10H,5,8,17H2,1-4H3
InChIKeyQQPBDCPBMOOOII-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 28816456
6-(1-aminopentyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one
CID 82028717
methyl 4-hexyl-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 10615590
2,2-dimethyl-4-(2-methylpropyl)-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057888
6-acetyl-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816425
6-amino-4-butyl-2,2-dimethyl-1,4-benzoxazin-3-one
CID 28816003
ethyl 2-(6-butanoyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 28816383
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
methyl 4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylate
CID 58376064
6-butanoyl-2,2-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 28816416
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
2-amino-1-(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340219

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one (CID 82339908) is 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(C)(C)Oc2ccc(C(=O)C(C)N)cc21.
What is the InChIKey of 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is QQPBDCPBMOOOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-5-8-18-12-9-11(14(19)10(2)17)6-7-13(12)21-16(3,4)15(18)20/h6-7,9-10H,5,8,17H2,1-4H3.
What are the key properties of 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one?
6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopropanoyl)-2,2-dimethyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82339908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).