2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride

C16H22BrClN4O3 — CID 119447411

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2cc(Br)ccc21)NCCN1CCNCC1
InChIInChI=1S/C16H21BrN4O3.ClH/c17-12-1-2-13-14(9-12)24-11-16(23)21(13)10-15(22)19-5-8-20-6-3-18-4-7-20;/h1-2,9,18H,3-8,10-11H2,(H,19,22);1H
InChIKeyGNUSNFOJWWLJCT-UHFFFAOYSA-N
MW433.73 g/mol
LogP0.62
Rot. Bonds5

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride (PubChem CID 119447411) has the molecular formula C16H22BrClN4O3 and a molecular weight of 433.73 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
PubChem CID119447411
Molecular FormulaC16H22BrClN4O3
Molecular Weight433.73 g/mol
Exact Mass432.06
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2cc(Br)ccc21)NCCN1CCNCC1
InChIInChI=1S/C16H21BrN4O3.ClH/c17-12-1-2-13-14(9-12)24-11-16(23)21(13)10-15(22)19-5-8-20-6-3-18-4-7-20;/h1-2,9,18H,3-8,10-11H2,(H,19,22);1H
InChIKeyGNUSNFOJWWLJCT-UHFFFAOYSA-N
XLogP0.62
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.73
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride with MolForge

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
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CID 119445560
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
6-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]hexanoic acid
CID 119220106
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803140
N-benzyl-2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetamide
CID 38983847
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]acetamide
CID 39466294
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(2-phenylphenoxy)ethyl]acetamide
CID 60592083
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 26368507
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
N-(2-adamantyl)-2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 78872494

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride (CID 119447411) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride is Cl.O=C(CN1C(=O)COc2cc(Br)ccc21)NCCN1CCNCC1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The InChIKey is GNUSNFOJWWLJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O3.ClH/c17-12-1-2-13-14(9-12)24-11-16(23)21(13)10-15(22)19-5-8-20-6-3-18-4-7-20;/h1-2,9,18H,3-8,10-11H2,(H,19,22);1H.
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride has a molecular weight of 433.73 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 119447411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).