ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate

C19H24N2O3 — CID 137386214

IUPACethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C\C#Cc2cc(OC)ccn2)C(C)(C)C1
InChIInChI=1S/C19H24N2O3/c1-5-24-18(22)21-12-10-15(19(2,3)14-21)7-6-8-16-13-17(23-4)9-11-20-16/h7,9,11,13H,5,10,12,14H2,1-4H3/b15-7+
InChIKeyPCCFCKADTLTDBO-VIZOYTHASA-N
MW328.41 g/mol
LogP3.26
Rot. Bonds2

About ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate

ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate (PubChem CID 137386214) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate
PubChem CID137386214
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CC/C(=C\C#Cc2cc(OC)ccn2)C(C)(C)C1
InChIInChI=1S/C19H24N2O3/c1-5-24-18(22)21-12-10-15(19(2,3)14-21)7-6-8-16-13-17(23-4)9-11-20-16/h7,9,11,13H,5,10,12,14H2,1-4H3/b15-7+
InChIKeyPCCFCKADTLTDBO-VIZOYTHASA-N
XLogP3.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate?
The IUPAC name of ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate (CID 137386214) is ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate?
The canonical SMILES for ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate is CCOC(=O)N1CC/C(=C\C#Cc2cc(OC)ccn2)C(C)(C)C1.
What is the InChIKey of ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate?
The InChIKey is PCCFCKADTLTDBO-VIZOYTHASA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-24-18(22)21-12-10-15(19(2,3)14-21)7-6-8-16-13-17(23-4)9-11-20-16/h7,9,11,13H,5,10,12,14H2,1-4H3/b15-7+.
What are the key properties of ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate?
ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-4-[3-(4-methoxy-2-pyridinyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 137386214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).