1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

C16H22N2O2 — CID 82340688

IUPAC1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C16H22N2O2/c1-2-16(19)18-8-9-20-15-6-5-12(11-14(15)18)10-13-4-3-7-17-13/h5-6,11,13,17H,2-4,7-10H2,1H3
InChIKeyJBASMNCMQAHOGV-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.12
Rot. Bonds3

About 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one

1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (PubChem CID 82340688) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
PubChem CID82340688
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
SMILESCCC(=O)N1CCOc2ccc(CC3CCCN3)cc21
InChIInChI=1S/C16H22N2O2/c1-2-16(19)18-8-9-20-15-6-5-12(11-14(15)18)10-13-4-3-7-17-13/h5-6,11,13,17H,2-4,7-10H2,1H3
InChIKeyJBASMNCMQAHOGV-UHFFFAOYSA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(2-aminopropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340696
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
1-[2-ethyl-6-(piperidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340588
1-[5-(pyrrolidin-2-ylmethyl)-2,3-dihydroindol-1-yl]ethanone
CID 82340900
2-ethyl-4-propyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339889
2,4-dimethyl-6-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339601
6-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 82231447
N-(2-hydroxyethyl)-4-propanoyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 95966536
2-methyl-4-prop-2-enyl-6-(pyrrolidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 82339954
1-[6-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82260237
N-[4-(2,2-dimethylpropanoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrrolidine-2-carboxamide
CID 119299910
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523

Frequently Asked Questions

What is the IUPAC name of 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The IUPAC name of 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one (CID 82340688) is 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one.
What is the SMILES notation for 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The canonical SMILES for 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is CCC(=O)N1CCOc2ccc(CC3CCCN3)cc21.
What is the InChIKey of 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
The InChIKey is JBASMNCMQAHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-16(19)18-8-9-20-15-6-5-12(11-14(15)18)10-13-4-3-7-17-13/h5-6,11,13,17H,2-4,7-10H2,1H3.
What are the key properties of 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one?
1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one is sourced from PubChem (CID 82340688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).