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

C22H22N2O2 — CID 25181656

IUPAC(3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1
InChIInChI=1S/C22H22N2O2/c1-17-6-3-9-20(23-17)10-4-7-18-12-14-24(15-13-18)22(25)19-8-5-11-21(16-19)26-2/h3,5-9,11,16H,12-15H2,1-2H3
InChIKeyRKYZXRFHJBMXQG-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.61
Rot. Bonds2

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

(3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone (PubChem CID 25181656) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone
PubChem CID25181656
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1
InChIInChI=1S/C22H22N2O2/c1-17-6-3-9-20(23-17)10-4-7-18-12-14-24(15-13-18)22(25)19-8-5-11-21(16-19)26-2/h3,5-9,11,16H,12-15H2,1-2H3
InChIKeyRKYZXRFHJBMXQG-UHFFFAOYSA-N
XLogP3.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.61
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 (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone (CID 25181656) is (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone is COc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone?
The InChIKey is RKYZXRFHJBMXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-17-6-3-9-20(23-17)10-4-7-18-12-14-24(15-13-18)22(25)19-8-5-11-21(16-19)26-2/h3,5-9,11,16H,12-15H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone?
(3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone has a molecular weight of 346.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[4-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]piperidin-1-yl]methanone is sourced from PubChem (CID 25181656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).