2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide

C13H17N3O4 — CID 104526058

IUPAC2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
SMILESNC(=O)COCC(N)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H17N3O4/c14-10(6-19-7-12(15)17)8-1-2-11-9(5-8)13(18)16-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H2,15,17)(H,16,18)
InChIKeyATIADNHFQPTUDN-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.69
Rot. Bonds5

About 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide

2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide (PubChem CID 104526058) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
PubChem CID104526058
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
SMILESNC(=O)COCC(N)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C13H17N3O4/c14-10(6-19-7-12(15)17)8-1-2-11-9(5-8)13(18)16-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H2,15,17)(H,16,18)
InChIKeyATIADNHFQPTUDN-UHFFFAOYSA-N
XLogP-0.69
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874608
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692
2-[2-amino-2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethoxy]acetamide
CID 61328585
7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide?
The IUPAC name of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide (CID 104526058) is 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide.
What is the SMILES notation for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide?
The canonical SMILES for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide is NC(=O)COCC(N)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide?
The InChIKey is ATIADNHFQPTUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-10(6-19-7-12(15)17)8-1-2-11-9(5-8)13(18)16-3-4-20-11/h1-2,5,10H,3-4,6-7,14H2,(H2,15,17)(H,16,18).
What are the key properties of 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide?
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide has a molecular weight of 279.30 g/mol, XLogP of -0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide is sourced from PubChem (CID 104526058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).