(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone

C21H21NO — CID 1336785

IUPAC(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H21NO/c1-17-13-15-22(16-14-17)21(23)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17H,13-16H2,1H3
InChIKeyZOOFBTWTCRPFRH-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.96
Rot. Bonds1

About (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone

(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 1336785) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
PubChem CID1336785
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1
InChIInChI=1S/C21H21NO/c1-17-13-15-22(16-14-17)21(23)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17H,13-16H2,1H3
InChIKeyZOOFBTWTCRPFRH-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone (CID 1336785) is (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone is CC1CCN(C(=O)c2ccc(C#Cc3ccccc3)cc2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The InChIKey is ZOOFBTWTCRPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-17-13-15-22(16-14-17)21(23)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17H,13-16H2,1H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
(4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 303.41 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 1336785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).