3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide

C17H23N3O4 — CID 15995929

IUPAC3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4/c21-17(18-12-14-5-4-10-24-14)13-6-7-15(16(11-13)20(22)23)19-8-2-1-3-9-19/h6-7,11,14H,1-5,8-10,12H2,(H,18,21)
InChIKeyHBXPWJXHAUMYIY-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.49
Rot. Bonds5

About 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide

3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide (PubChem CID 15995929) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
PubChem CID15995929
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
SMILESO=C(NCC1CCCO1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O4/c21-17(18-12-14-5-4-10-24-14)13-6-7-15(16(11-13)20(22)23)19-8-2-1-3-9-19/h6-7,11,14H,1-5,8-10,12H2,(H,18,21)
InChIKeyHBXPWJXHAUMYIY-UHFFFAOYSA-N
XLogP2.49
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
3-nitro-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 46542037
N-[(4-benzylmorpholin-2-yl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43006687
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7408958
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide?
The IUPAC name of 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide (CID 15995929) is 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide.
What is the SMILES notation for 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide?
The canonical SMILES for 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide is O=C(NCC1CCCO1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide?
The InChIKey is HBXPWJXHAUMYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c21-17(18-12-14-5-4-10-24-14)13-6-7-15(16(11-13)20(22)23)19-8-2-1-3-9-19/h6-7,11,14H,1-5,8-10,12H2,(H,18,21).
What are the key properties of 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide?
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide has a molecular weight of 333.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 15995929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).