2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide

C24H29N5O5 — CID 55861753

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O5/c30-23(17-28-21-16-20(29(32)33)8-9-22(21)34-18-24(28)31)25-10-4-5-11-26-12-14-27(15-13-26)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,25,30)
InChIKeyZYZWSFCOSRJATB-UHFFFAOYSA-N
MW467.53 g/mol
LogP2.04
Rot. Bonds9

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide (PubChem CID 55861753) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
PubChem CID55861753
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C24H29N5O5/c30-23(17-28-21-16-20(29(32)33)8-9-22(21)34-18-24(28)31)25-10-4-5-11-26-12-14-27(15-13-26)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,25,30)
InChIKeyZYZWSFCOSRJATB-UHFFFAOYSA-N
XLogP2.04
TPSA108.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 55621682
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
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-prop-2-enylacetamide
CID 9076666
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46478783
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-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585
2-fluoro-N'-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9084745

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide (CID 55861753) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
The InChIKey is ZYZWSFCOSRJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5/c30-23(17-28-21-16-20(29(32)33)8-9-22(21)34-18-24(28)31)25-10-4-5-11-26-12-14-27(15-13-26)19-6-2-1-3-7-19/h1-3,6-9,16H,4-5,10-15,17-18H2,(H,25,30).
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-[4-(4-phenylpiperazin-1-yl)butyl]acetamide has a molecular weight of 467.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 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-[4-(4-phenylpiperazin-1-yl)butyl]acetamide is sourced from PubChem (CID 55861753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).