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

C17H25ClN4O5 — CID 119597905

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C17H24N4O5.ClH/c1-11(2)7-17(3,10-18)19-15(22)8-20-13-6-12(21(24)25)4-5-14(13)26-9-16(20)23;/h4-6,11H,7-10,18H2,1-3H3,(H,19,22);1H
InChIKeyUXJDQMNMWJUGAH-UHFFFAOYSA-N
MW400.86 g/mol
LogP1.62
Rot. Bonds7

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

N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (PubChem CID 119597905) has the molecular formula C17H25ClN4O5 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
PubChem CID119597905
Molecular FormulaC17H25ClN4O5
Molecular Weight400.86 g/mol
Exact Mass400.15
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C17H24N4O5.ClH/c1-11(2)7-17(3,10-18)19-15(22)8-20-13-6-12(21(24)25)4-5-14(13)26-9-16(20)23;/h4-6,11H,7-10,18H2,1-3H3,(H,19,22);1H
InChIKeyUXJDQMNMWJUGAH-UHFFFAOYSA-N
XLogP1.62
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
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-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 119665506
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
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-(3-methyl-1-thiophen-2-ylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55921975
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (CID 119597905) is N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The InChIKey is UXJDQMNMWJUGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5.ClH/c1-11(2)7-17(3,10-18)19-15(22)8-20-13-6-12(21(24)25)4-5-14(13)26-9-16(20)23;/h4-6,11H,7-10,18H2,1-3H3,(H,19,22);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride has a molecular weight of 400.86 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 119597905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).