1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C19H21N3O4 — CID 3300095

IUPAC1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(14-26-17-7-4-10-20-19(17)22(24)25)21-11-8-16(9-12-21)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2
InChIKeyYKYOAIUBJPNMBR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.85
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 3300095) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID3300095
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c23-18(14-26-17-7-4-10-20-19(17)22(24)25)21-11-8-16(9-12-21)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2
InChIKeyYKYOAIUBJPNMBR-UHFFFAOYSA-N
XLogP2.85
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.85
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

1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27027721
1-(4-benzylpiperidin-1-yl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931900
1-(4-benzylpiperidin-1-yl)-2-[(3-nitro-2-pyridinyl)amino]ethanone
CID 133342478
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 5019550
1-(4-benzylpiperidin-1-yl)-2-(2-nitrophenyl)ethanone
CID 3386923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 5078651
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 4180003
2-(4-fluorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperidin-1-yl]ethanone
CID 110102862
1-(4-benzylpiperidin-1-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 112778179
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 3300095) is 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is YKYOAIUBJPNMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c23-18(14-26-17-7-4-10-20-19(17)22(24)25)21-11-8-16(9-12-21)13-15-5-2-1-3-6-15/h1-7,10,16H,8-9,11-14H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 355.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 3300095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).