[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C21H23N3O4 — CID 8784081

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-14-17(15(2)23-21(27)18(14)11-22)9-10-20(26)28-13-19(25)24(3)12-16-7-5-4-6-8-16/h4-8H,9-10,12-13H2,1-3H3,(H,23,27)
InChIKeyKOAJPDOTBKFAQG-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.00
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 8784081) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID8784081
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O4/c1-14-17(15(2)23-21(27)18(14)11-22)9-10-20(26)28-13-19(25)24(3)12-16-7-5-4-6-8-16/h4-8H,9-10,12-13H2,1-3H3,(H,23,27)
InChIKeyKOAJPDOTBKFAQG-UHFFFAOYSA-N
XLogP2.00
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 8784081) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is KOAJPDOTBKFAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-17(15(2)23-21(27)18(14)11-22)9-10-20(26)28-13-19(25)24(3)12-16-7-5-4-6-8-16/h4-8H,9-10,12-13H2,1-3H3,(H,23,27).
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 381.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 8784081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).