ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

C17H20N2O2 — CID 25183819

IUPACethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C17H20N2O2/c1-3-21-17(20)19-12-10-15(11-13-19)7-5-9-16-8-4-6-14(2)18-16/h4,6-8H,3,10-13H2,1-2H3
InChIKeySKIWDLQLZWSHPQ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.92
Rot. Bonds1

About ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate

ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 25183819) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID25183819
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C17H20N2O2/c1-3-21-17(20)19-12-10-15(11-13-19)7-5-9-16-8-4-6-14(2)18-16/h4,6-8H,3,10-13H2,1-2H3
InChIKeySKIWDLQLZWSHPQ-UHFFFAOYSA-N
XLogP2.92
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 25183819) is ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1.
What is the InChIKey of ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is SKIWDLQLZWSHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-21-17(20)19-12-10-15(11-13-19)7-5-9-16-8-4-6-14(2)18-16/h4,6-8H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate?
ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 25183819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).