(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone

C21H21NO2 — CID 53338976

IUPAC(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
SMILESCc1ccccc1C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C21H21NO2/c1-16-4-2-3-5-18(16)9-6-17-7-10-19(11-8-17)21(24)22-14-12-20(23)13-15-22/h2-5,7-8,10-11,20,23H,12-15H2,1H3
InChIKeyISEJRIDDFSPAKM-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.99
Rot. Bonds1

About (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone

(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone (PubChem CID 53338976) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
PubChem CID53338976
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
SMILESCc1ccccc1C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C21H21NO2/c1-16-4-2-3-5-18(16)9-6-17-7-10-19(11-8-17)21(24)22-14-12-20(23)13-15-22/h2-5,7-8,10-11,20,23H,12-15H2,1H3
InChIKeyISEJRIDDFSPAKM-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338967
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338962
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 81476455
[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone
CID 171698875
[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338939
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone (CID 53338976) is (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone is Cc1ccccc1C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
The InChIKey is ISEJRIDDFSPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-16-4-2-3-5-18(16)9-6-17-7-10-19(11-8-17)21(24)22-14-12-20(23)13-15-22/h2-5,7-8,10-11,20,23H,12-15H2,1H3.
What are the key properties of (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone?
(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone has a molecular weight of 319.40 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone is sourced from PubChem (CID 53338976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).