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

C16H21ClN4O5 — CID 120553554

IUPACN-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCC1CNCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C16H20N4O5.ClH/c1-10-7-17-5-4-12(10)18-15(21)8-19-13-6-11(20(23)24)2-3-14(13)25-9-16(19)22;/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,18,21);1H
InChIKeyCJUGQMNPFJEYHL-UHFFFAOYSA-N
MW384.82 g/mol
LogP0.86
Rot. Bonds4

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

N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (PubChem CID 120553554) has the molecular formula C16H21ClN4O5 and a molecular weight of 384.82 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
PubChem CID120553554
Molecular FormulaC16H21ClN4O5
Molecular Weight384.82 g/mol
Exact Mass384.12
IUPAC NameN-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
SMILESCC1CNCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl
InChIInChI=1S/C16H20N4O5.ClH/c1-10-7-17-5-4-12(10)18-15(21)8-19-13-6-11(20(23)24)2-3-14(13)25-9-16(19)22;/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,18,21);1H
InChIKeyCJUGQMNPFJEYHL-UHFFFAOYSA-N
XLogP0.86
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 50.86
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-pyrrolidin-3-ylacetamide;hydrochloride
CID 119450285
N-[2-(aminomethyl)cyclopentyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119601338
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 49073929
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
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-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The IUPAC name of N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride (CID 120553554) is N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is CC1CNCCC1NC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.Cl.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
The InChIKey is CJUGQMNPFJEYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5.ClH/c1-10-7-17-5-4-12(10)18-15(21)8-19-13-6-11(20(23)24)2-3-14(13)25-9-16(19)22;/h2-3,6,10,12,17H,4-5,7-9H2,1H3,(H,18,21);1H.
What are the key properties of N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride?
N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride has a molecular weight of 384.82 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride is sourced from PubChem (CID 120553554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).