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

C21H20N2O — CID 25183817

IUPAC[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C21H20N2O/c1-17-7-5-11-20(22-17)12-6-8-18-13-15-23(16-14-18)21(24)19-9-3-2-4-10-19/h2-5,7-11H,13-16H2,1H3
InChIKeyCUGQIYJEIVMVKC-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.60
Rot. Bonds1

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

[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone (PubChem CID 25183817) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone
PubChem CID25183817
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone
SMILESCc1cccc(C#CC=C2CCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C21H20N2O/c1-17-7-5-11-20(22-17)12-6-8-18-13-15-23(16-14-18)21(24)19-9-3-2-4-10-19/h2-5,7-11H,13-16H2,1H3
InChIKeyCUGQIYJEIVMVKC-UHFFFAOYSA-N
XLogP3.60
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.60
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 [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone (CID 25183817) is [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone is Cc1cccc(C#CC=C2CCN(C(=O)c3ccccc3)CC2)n1.
What is the InChIKey of [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone?
The InChIKey is CUGQIYJEIVMVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-17-7-5-11-20(22-17)12-6-8-18-13-15-23(16-14-18)21(24)19-9-3-2-4-10-19/h2-5,7-11H,13-16H2,1H3.
What are the key properties of [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone?
[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone has a molecular weight of 316.40 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 25183817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).