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

C18H16ClN3O5 — CID 32814748

IUPACN-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O5/c19-13-3-1-2-12(8-13)6-7-20-17(23)10-21-15-9-14(22(25)26)4-5-16(15)27-11-18(21)24/h1-5,8-9H,6-7,10-11H2,(H,20,23)
InChIKeyVPZCLTWORVMSCJ-UHFFFAOYSA-N
MW389.80 g/mol
LogP2.33
Rot. Bonds6

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

N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 32814748) has the molecular formula C18H16ClN3O5 and a molecular weight of 389.80 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID32814748
Molecular FormulaC18H16ClN3O5
Molecular Weight389.80 g/mol
Exact Mass389.08
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCc1cccc(Cl)c1
InChIInChI=1S/C18H16ClN3O5/c19-13-3-1-2-12(8-13)6-7-20-17(23)10-21-15-9-14(22(25)26)4-5-16(15)27-11-18(21)24/h1-5,8-9H,6-7,10-11H2,(H,20,23)
InChIKeyVPZCLTWORVMSCJ-UHFFFAOYSA-N
XLogP2.33
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.80
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
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-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
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-propan-2-ylacetamide
CID 17416345
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
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-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46478783
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 32814748) is N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCCc1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is VPZCLTWORVMSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5/c19-13-3-1-2-12(8-13)6-7-20-17(23)10-21-15-9-14(22(25)26)4-5-16(15)27-11-18(21)24/h1-5,8-9H,6-7,10-11H2,(H,20,23).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 389.80 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 32814748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).