[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate

C19H22N2O3 — CID 134990164

IUPAC[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate
SMILESCCN(Cc1ccncc1)C(=O)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-21(13-16-9-11-20-12-10-16)19(23)18(14-24-15(2)22)17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3
InChIKeyXNUMYHRAKXSMFI-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.78
Rot. Bonds7

About [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate

[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate (PubChem CID 134990164) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate.

Molecular Properties

Compound Name[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate
PubChem CID134990164
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate
SMILESCCN(Cc1ccncc1)C(=O)C(COC(C)=O)c1ccccc1
InChIInChI=1S/C19H22N2O3/c1-3-21(13-16-9-11-20-12-10-16)19(23)18(14-24-15(2)22)17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3
InChIKeyXNUMYHRAKXSMFI-UHFFFAOYSA-N
XLogP2.78
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate?
The IUPAC name of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate (CID 134990164) is [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate.
What is the SMILES notation for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate?
The canonical SMILES for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate is CCN(Cc1ccncc1)C(=O)C(COC(C)=O)c1ccccc1.
What is the InChIKey of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate?
The InChIKey is XNUMYHRAKXSMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-21(13-16-9-11-20-12-10-16)19(23)18(14-24-15(2)22)17-7-5-4-6-8-17/h4-12,18H,3,13-14H2,1-2H3.
What are the key properties of [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate?
[3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate has a molecular weight of 326.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl(pyridin-4-ylmethyl)amino]-3-oxo-2-phenylpropyl] acetate is sourced from PubChem (CID 134990164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).