ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

C16H26N2O3 — CID 139579847

IUPACethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O
InChIInChI=1S/C16H26N2O3/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5/h7-8,10,12,14H,6,9,11H2,1-5H3
InChIKeyTYMOFJMNRBAWPF-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.06
Rot. Bonds7

About ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate

ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (PubChem CID 139579847) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
PubChem CID139579847
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O
InChIInChI=1S/C16H26N2O3/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5/h7-8,10,12,14H,6,9,11H2,1-5H3
InChIKeyTYMOFJMNRBAWPF-UHFFFAOYSA-N
XLogP2.06
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The IUPAC name of ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate (CID 139579847) is ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is CCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O.
What is the InChIKey of ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
The InChIKey is TYMOFJMNRBAWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5/h7-8,10,12,14H,6,9,11H2,1-5H3.
What are the key properties of ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate?
ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate has a molecular weight of 294.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate is sourced from PubChem (CID 139579847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).