4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one

C20H23N3O4 — CID 69180719

IUPAC4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2nccc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4/c1-15(24)5-6-16-7-9-17(10-8-16)27-20-19(23(25)26)18(11-12-21-20)22-13-3-2-4-14-22/h7-12H,2-6,13-14H2,1H3
InChIKeyILUYODVIVHVGPD-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.29
Rot. Bonds7

About 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one

4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one (PubChem CID 69180719) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one
PubChem CID69180719
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(Oc2nccc(N3CCCCC3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O4/c1-15(24)5-6-16-7-9-17(10-8-16)27-20-19(23(25)26)18(11-12-21-20)22-13-3-2-4-14-22/h7-12H,2-6,13-14H2,1H3
InChIKeyILUYODVIVHVGPD-UHFFFAOYSA-N
XLogP4.29
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-[[3-nitro-4-(4-propylpiperidin-1-yl)-2-pyridinyl]oxy]phenyl]butan-2-one
CID 58216406
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-[4-[2-nitro-5-(4-propylpiperidin-1-yl)phenoxy]phenyl]butan-2-one
CID 10070155
1-[5-nitro-6-(4-phenylmethoxyphenoxy)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 141107622
[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
CID 141107654
N-[2-(4-methoxyphenoxy)-3-pyridinyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55661313
4-(4-chloro-3-methylphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489271
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
1-(5-nitro-6-phenoxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22537397
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
[1-[6-[benzyl(1,3-dioxol-4-yl)amino]-5-nitropyrimidin-4-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;4-[4-[6-[4-(2-methylpropoxymethyl)piperidin-1-yl]-5-nitropyrimidin-4-yl]oxyphenyl]butan-2-one
CID 87795984

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one (CID 69180719) is 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one is CC(=O)CCc1ccc(Oc2nccc(N3CCCCC3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one?
The InChIKey is ILUYODVIVHVGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-15(24)5-6-16-7-9-17(10-8-16)27-20-19(23(25)26)18(11-12-21-20)22-13-3-2-4-14-22/h7-12H,2-6,13-14H2,1H3.
What are the key properties of 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one?
4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one has a molecular weight of 369.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-nitro-4-piperidin-1-yl-2-pyridinyl)oxy]phenyl]butan-2-one is sourced from PubChem (CID 69180719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).