ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate

C18H20N2O3 — CID 3268762

IUPACethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H20N2O3/c1-3-23-18(22)15(12-14-9-5-4-6-10-14)17(21)20-16-11-7-8-13(2)19-16/h4-11,15H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyYDZYGDSIRQCKPL-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.75
Rot. Bonds6

About ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate

ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate (PubChem CID 3268762) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate
PubChem CID3268762
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)n1
InChIInChI=1S/C18H20N2O3/c1-3-23-18(22)15(12-14-9-5-4-6-10-14)17(21)20-16-11-7-8-13(2)19-16/h4-11,15H,3,12H2,1-2H3,(H,19,20,21)
InChIKeyYDZYGDSIRQCKPL-UHFFFAOYSA-N
XLogP2.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate (CID 3268762) is ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate is CCOC(=O)C(Cc1ccccc1)C(=O)Nc1cccc(C)n1.
What is the InChIKey of ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate?
The InChIKey is YDZYGDSIRQCKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-3-23-18(22)15(12-14-9-5-4-6-10-14)17(21)20-16-11-7-8-13(2)19-16/h4-11,15H,3,12H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate?
ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate has a molecular weight of 312.37 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate is sourced from PubChem (CID 3268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).