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

C22H25N3O5 — CID 9092085

IUPACN-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C22H25N3O5/c1-14(2)10-16-4-6-17(7-5-16)15(3)23-21(26)12-24-19-11-18(25(28)29)8-9-20(19)30-13-22(24)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyXLBFLQIIYCGISE-HNNXBMFYSA-N
MW411.46 g/mol
LogP3.40
Rot. Bonds7

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

N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 9092085) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID9092085
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC(C)Cc1ccc([C@H](C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C22H25N3O5/c1-14(2)10-16-4-6-17(7-5-16)15(3)23-21(26)12-24-19-11-18(25(28)29)8-9-20(19)30-13-22(24)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1
InChIKeyXLBFLQIIYCGISE-HNNXBMFYSA-N
XLogP3.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.40
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'}

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Related Compounds

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-propan-2-ylacetamide
CID 17416345
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24640172
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921975
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9162371

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 9092085) is N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC(C)Cc1ccc([C@H](C)NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is XLBFLQIIYCGISE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-14(2)10-16-4-6-17(7-5-16)15(3)23-21(26)12-24-19-11-18(25(28)29)8-9-20(19)30-13-22(24)27/h4-9,11,14-15H,10,12-13H2,1-3H3,(H,23,26)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 9092085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).