N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

C16H22N4O5 — CID 119665506

IUPACN-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCC(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N4O5/c1-2-3-4-11(8-17)18-15(21)9-19-13-7-12(20(23)24)5-6-14(13)25-10-16(19)22/h5-7,11H,2-4,8-10,17H2,1H3,(H,18,21)
InChIKeyYAJGJGINJSOJFD-UHFFFAOYSA-N
MW350.38 g/mol
LogP0.95
Rot. Bonds8

About N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 119665506) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID119665506
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC NameN-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCCCC(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H22N4O5/c1-2-3-4-11(8-17)18-15(21)9-19-13-7-12(20(23)24)5-6-14(13)25-10-16(19)22/h5-7,11H,2-4,8-10,17H2,1H3,(H,18,21)
InChIKeyYAJGJGINJSOJFD-UHFFFAOYSA-N
XLogP0.95
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.95
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
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N-[1-(4-ethylphenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51231471
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9092085
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119597905
N-(1-aminohexan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 119668071
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770
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
N-(1-aminohexan-2-yl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 119668173

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 119665506) is N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is CCCCC(CN)NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is YAJGJGINJSOJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-2-3-4-11(8-17)18-15(21)9-19-13-7-12(20(23)24)5-6-14(13)25-10-16(19)22/h5-7,11H,2-4,8-10,17H2,1H3,(H,18,21).
What are the key properties of N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 350.38 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 119665506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).