[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate

C19H22N2O3 — CID 14198968

IUPAC[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate
SMILESCCN(C(=O)c1cc(C)cc(C)c1)C(OC(C)=O)c1ccncc1
InChIInChI=1S/C19H22N2O3/c1-5-21(18(23)17-11-13(2)10-14(3)12-17)19(24-15(4)22)16-6-8-20-9-7-16/h6-12,19H,5H2,1-4H3
InChIKeyARQLHIPYJKTTJW-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.42
Rot. Bonds5

About [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate

[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate (PubChem CID 14198968) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate.

Molecular Properties

Compound Name[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate
PubChem CID14198968
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate
SMILESCCN(C(=O)c1cc(C)cc(C)c1)C(OC(C)=O)c1ccncc1
InChIInChI=1S/C19H22N2O3/c1-5-21(18(23)17-11-13(2)10-14(3)12-17)19(24-15(4)22)16-6-8-20-9-7-16/h6-12,19H,5H2,1-4H3
InChIKeyARQLHIPYJKTTJW-UHFFFAOYSA-N
XLogP3.42
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate?
The IUPAC name of [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate (CID 14198968) is [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate.
What is the SMILES notation for [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate?
The canonical SMILES for [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate is CCN(C(=O)c1cc(C)cc(C)c1)C(OC(C)=O)c1ccncc1.
What is the InChIKey of [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate?
The InChIKey is ARQLHIPYJKTTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-21(18(23)17-11-13(2)10-14(3)12-17)19(24-15(4)22)16-6-8-20-9-7-16/h6-12,19H,5H2,1-4H3.
What are the key properties of [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate?
[[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate has a molecular weight of 326.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3,5-dimethylbenzoyl)-ethylamino]-pyridin-4-ylmethyl] acetate is sourced from PubChem (CID 14198968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).