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

C23H28N4O6 — CID 24646449

IUPACN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCN(CC)C(CNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccc(OC)c1
InChIInChI=1S/C23H28N4O6/c1-4-25(5-2)20(16-7-6-8-18(11-16)32-3)13-24-22(28)14-26-19-12-17(27(30)31)9-10-21(19)33-15-23(26)29/h6-12,20H,4-5,13-15H2,1-3H3,(H,24,28)
InChIKeySUNXVSJALJSMJZ-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.53
Rot. Bonds10

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

N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 24646449) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID24646449
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC NameN-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCN(CC)C(CNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccc(OC)c1
InChIInChI=1S/C23H28N4O6/c1-4-25(5-2)20(16-7-6-8-18(11-16)32-3)13-24-22(28)14-26-19-12-17(27(30)31)9-10-21(19)33-15-23(26)29/h6-12,20H,4-5,13-15H2,1-3H3,(H,24,28)
InChIKeySUNXVSJALJSMJZ-UHFFFAOYSA-N
XLogP2.53
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
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-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24640172
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55457788
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 24646449) is N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCN(CC)C(CNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21)c1cccc(OC)c1.
What is the InChIKey of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is SUNXVSJALJSMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-4-25(5-2)20(16-7-6-8-18(11-16)32-3)13-24-22(28)14-26-19-12-17(27(30)31)9-10-21(19)33-15-23(26)29/h6-12,20H,4-5,13-15H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 456.50 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 24646449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).