1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one

C18H22N2O — CID 25183820

IUPAC1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C18H22N2O/c1-3-6-18(21)20-13-11-16(12-14-20)8-5-10-17-9-4-7-15(2)19-17/h4,7-9H,3,6,11-14H2,1-2H3
InChIKeyHEWBJUZWTAYGRE-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.09
Rot. Bonds2

About 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one

1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one (PubChem CID 25183820) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one
PubChem CID25183820
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1
InChIInChI=1S/C18H22N2O/c1-3-6-18(21)20-13-11-16(12-14-20)8-5-10-17-9-4-7-15(2)19-17/h4,7-9H,3,6,11-14H2,1-2H3
InChIKeyHEWBJUZWTAYGRE-UHFFFAOYSA-N
XLogP3.09
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one (CID 25183820) is 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(=CC#Cc2cccc(C)n2)CC1.
What is the InChIKey of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one?
The InChIKey is HEWBJUZWTAYGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-6-18(21)20-13-11-16(12-14-20)8-5-10-17-9-4-7-15(2)19-17/h4,7-9H,3,6,11-14H2,1-2H3.
What are the key properties of 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one?
1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one has a molecular weight of 282.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 25183820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).