ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate

C19H28N2O3 — CID 54234832

IUPACethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(CCC)c1ccc(NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C19H28N2O3/c1-7-9-15(13(3)17(22)24-8-2)14-10-11-16(20-12-14)21-18(23)19(4,5)6/h10-12,15H,3,7-9H2,1-2,4-6H3,(H,20,21,23)
InChIKeyQLURBSKMUHYURC-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.07
Rot. Bonds7

About ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate

ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate (PubChem CID 54234832) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate
PubChem CID54234832
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nameethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate
SMILESC=C(C(=O)OCC)C(CCC)c1ccc(NC(=O)C(C)(C)C)nc1
InChIInChI=1S/C19H28N2O3/c1-7-9-15(13(3)17(22)24-8-2)14-10-11-16(20-12-14)21-18(23)19(4,5)6/h10-12,15H,3,7-9H2,1-2,4-6H3,(H,20,21,23)
InChIKeyQLURBSKMUHYURC-UHFFFAOYSA-N
XLogP4.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate?
The IUPAC name of ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate (CID 54234832) is ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate.
What is the SMILES notation for ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate?
The canonical SMILES for ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate is C=C(C(=O)OCC)C(CCC)c1ccc(NC(=O)C(C)(C)C)nc1.
What is the InChIKey of ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate?
The InChIKey is QLURBSKMUHYURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-7-9-15(13(3)17(22)24-8-2)14-10-11-16(20-12-14)21-18(23)19(4,5)6/h10-12,15H,3,7-9H2,1-2,4-6H3,(H,20,21,23).
What are the key properties of ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate?
ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate has a molecular weight of 332.44 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-methylidenehexanoate is sourced from PubChem (CID 54234832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).