1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

C19H21N3O4 — CID 7467861

IUPAC1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c23-18-7-6-17(22(25)26)13-21(18)14-19(24)20-10-8-16(9-11-20)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyCBQPRUVDZYRMHD-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.24
Rot. Bonds5

About 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (PubChem CID 7467861) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
PubChem CID7467861
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one
SMILESO=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c23-18-7-6-17(22(25)26)13-21(18)14-19(24)20-10-8-16(9-11-20)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2
InChIKeyCBQPRUVDZYRMHD-UHFFFAOYSA-N
XLogP2.24
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.24
H-Bond Donors ≤ 50
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-benzylpiperidin-1-yl)-(4-nitrophenyl)methanone
CID 814715
1-(4-benzylpiperidin-1-yl)-2-(2,4-dinitrophenyl)ethanone
CID 4627945
5-nitro-1-[2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 55733147
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
1-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356458
5-nitro-1-[2-oxo-2-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]ethyl]pyridin-2-one
CID 95344927
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
1-[2-(2-methylmorpholin-4-yl)-2-oxoethyl]-5-nitropyridin-2-one
CID 42928816
3-[4-(4-benzylpiperidin-1-yl)-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 9204572
1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
CID 5044347
N-(2-chlorophenyl)-2-[4-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]piperazin-1-yl]acetamide
CID 55732995
1-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-[9-[2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]-2-oxoethyl]-3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanone
CID 159034875

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The IUPAC name of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one (CID 7467861) is 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The canonical SMILES for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
The InChIKey is CBQPRUVDZYRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18-7-6-17(22(25)26)13-21(18)14-19(24)20-10-8-16(9-11-20)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2.
What are the key properties of 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one?
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one has a molecular weight of 355.39 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-nitropyridin-2-one is sourced from PubChem (CID 7467861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).