5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide

C17H24N4O4 — CID 26378988

IUPAC5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C17H24N4O4/c1-12(2)19-16(22)11-18-17(23)14-10-13(21(24)25)6-7-15(14)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyXYZZRUJSIHBWAW-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.84
Rot. Bonds6

About 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide

5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide (PubChem CID 26378988) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
PubChem CID26378988
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
SMILESCC(C)NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C17H24N4O4/c1-12(2)19-16(22)11-18-17(23)14-10-13(21(24)25)6-7-15(14)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,23)(H,19,22)
InChIKeyXYZZRUJSIHBWAW-UHFFFAOYSA-N
XLogP1.84
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765
5-(diethylsulfamoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 9277220
5-nitro-2-piperidin-1-yl-N-(1-pyridin-4-ylethyl)benzamide
CID 78775617
2-(dimethylamino)-5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9277234
5-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 55466291
N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405545
N-[(3-fluorophenyl)methyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55595706
N,N-diethyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 102603226
N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55961980

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide (CID 26378988) is 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide is CC(C)NC(=O)CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide?
The InChIKey is XYZZRUJSIHBWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12(2)19-16(22)11-18-17(23)14-10-13(21(24)25)6-7-15(14)20-8-4-3-5-9-20/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,23)(H,19,22).
What are the key properties of 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide?
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide has a molecular weight of 348.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 26378988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).