2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride

C16H22ClN5O5 — CID 119445560

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCN1CCNCC1
InChIInChI=1S/C16H21N5O5.ClH/c22-15(18-5-8-19-6-3-17-4-7-19)10-20-13-9-12(21(24)25)1-2-14(13)26-11-16(20)23;/h1-2,9,17H,3-8,10-11H2,(H,18,22);1H
InChIKeyDQJBUASVKLFZKQ-UHFFFAOYSA-N
MW399.84 g/mol
LogP-0.24
Rot. Bonds6

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride (PubChem CID 119445560) has the molecular formula C16H22ClN5O5 and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
PubChem CID119445560
Molecular FormulaC16H22ClN5O5
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCN1CCNCC1
InChIInChI=1S/C16H21N5O5.ClH/c22-15(18-5-8-19-6-3-17-4-7-19)10-20-13-9-12(21(24)25)1-2-14(13)26-11-16(20)23;/h1-2,9,17H,3-8,10-11H2,(H,18,22);1H
InChIKeyDQJBUASVKLFZKQ-UHFFFAOYSA-N
XLogP-0.24
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119447411
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
CID 55861753
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 120553554

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride (CID 119445560) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride is Cl.O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCN1CCNCC1.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
The InChIKey is DQJBUASVKLFZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5.ClH/c22-15(18-5-8-19-6-3-17-4-7-19)10-20-13-9-12(21(24)25)1-2-14(13)26-11-16(20)23;/h1-2,9,17H,3-8,10-11H2,(H,18,22);1H.
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride has a molecular weight of 399.84 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 119445560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).