(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate

C20H23N3O4 — CID 67661649

IUPAC(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate
SMILESCNC(=O)C(Oc1ccccc1)C(=O)OC1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H23N3O4/c1-21-19(24)18(26-16-5-3-2-4-6-16)20(25)27-17-9-13-23(14-10-17)15-7-11-22-12-8-15/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,21,24)
InChIKeyZVCKQBFGGUAROP-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.79
Rot. Bonds6

About (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate

(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate (PubChem CID 67661649) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate.

Molecular Properties

Compound Name(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate
PubChem CID67661649
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate
SMILESCNC(=O)C(Oc1ccccc1)C(=O)OC1CCN(c2ccncc2)CC1
InChIInChI=1S/C20H23N3O4/c1-21-19(24)18(26-16-5-3-2-4-6-16)20(25)27-17-9-13-23(14-10-17)15-7-11-22-12-8-15/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,21,24)
InChIKeyZVCKQBFGGUAROP-UHFFFAOYSA-N
XLogP1.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate?
The IUPAC name of (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate (CID 67661649) is (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate.
What is the SMILES notation for (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate?
The canonical SMILES for (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate is CNC(=O)C(Oc1ccccc1)C(=O)OC1CCN(c2ccncc2)CC1.
What is the InChIKey of (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate?
The InChIKey is ZVCKQBFGGUAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-19(24)18(26-16-5-3-2-4-6-16)20(25)27-17-9-13-23(14-10-17)15-7-11-22-12-8-15/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,21,24).
What are the key properties of (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate?
(1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate has a molecular weight of 369.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-4-ylpiperidin-4-yl) 3-(methylamino)-3-oxo-2-phenoxypropanoate is sourced from PubChem (CID 67661649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).