N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C17H22N4O5 — CID 39069382

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C17H22N4O5/c1-18-7-5-12(6-8-18)19(2)16(22)10-20-11-17(23)26-15-9-13(21(24)25)3-4-14(15)20/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyNNHCVTIBHZDHLF-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.87
Rot. Bonds4

About N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39069382) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39069382
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCN1CCC(N(C)C(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C17H22N4O5/c1-18-7-5-12(6-8-18)19(2)16(22)10-20-11-17(23)26-15-9-13(21(24)25)3-4-14(15)20/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyNNHCVTIBHZDHLF-UHFFFAOYSA-N
XLogP0.87
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
CID 39069424
N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 39069406
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39069382) is N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is CN1CCC(N(C)C(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is NNHCVTIBHZDHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-18-7-5-12(6-8-18)19(2)16(22)10-20-11-17(23)26-15-9-13(21(24)25)3-4-14(15)20/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 362.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39069382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).