2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone

C16H23N3O2 — CID 82345772

IUPAC2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone
SMILESCC1(C)CN(CC(=O)N2CCCC2)c2c(N)cccc2O1
InChIInChI=1S/C16H23N3O2/c1-16(2)11-19(10-14(20)18-8-3-4-9-18)15-12(17)6-5-7-13(15)21-16/h5-7H,3-4,8-11,17H2,1-2H3
InChIKeyJSARUJIVROGZCT-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.87
Rot. Bonds2

About 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone

2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 82345772) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone
PubChem CID82345772
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone
SMILESCC1(C)CN(CC(=O)N2CCCC2)c2c(N)cccc2O1
InChIInChI=1S/C16H23N3O2/c1-16(2)11-19(10-14(20)18-8-3-4-9-18)15-12(17)6-5-7-13(15)21-16/h5-7H,3-4,8-11,17H2,1-2H3
InChIKeyJSARUJIVROGZCT-UHFFFAOYSA-N
XLogP1.87
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-piperidin-1-ylethanone
CID 82345450
5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345839
4-heptyl-2,2-dimethyl-3H-1,4-benzoxazin-5-amine
CID 82345815
2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
CID 82345806
2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine
CID 82345818
2-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 167943287
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-5-amine
CID 82162259
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110754927
2-(3-amino-2-methylphenyl)sulfinyl-1-pyrrolidin-1-ylethanone
CID 81191386
2-(2-amino-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438205
3-amino-6-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyridin-2-one
CID 97181448

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone (CID 82345772) is 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone is CC1(C)CN(CC(=O)N2CCCC2)c2c(N)cccc2O1.
What is the InChIKey of 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is JSARUJIVROGZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)11-19(10-14(20)18-8-3-4-9-18)15-12(17)6-5-7-13(15)21-16/h5-7H,3-4,8-11,17H2,1-2H3.
What are the key properties of 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone?
2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 289.38 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 82345772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).