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

C21H21NO — CID 24640330

IUPAC(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
SMILESCC1CCCCN1C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO/c1-17-7-5-6-16-22(17)21(23)20-14-12-19(13-15-20)11-10-18-8-3-2-4-9-18/h2-4,8-9,12-15,17H,5-7,16H2,1H3
InChIKeyUIMFKCOHHRGUBN-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.10
Rot. Bonds1

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

(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 24640330) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
PubChem CID24640330
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
SMILESCC1CCCCN1C(=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO/c1-17-7-5-6-16-22(17)21(23)20-14-12-19(13-15-20)11-10-18-8-3-2-4-9-18/h2-4,8-9,12-15,17H,5-7,16H2,1H3
InChIKeyUIMFKCOHHRGUBN-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]-phenylmethanone
CID 2532732
[(2S)-2-methylpyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 174598087
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
3-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 2553523
N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]acetamide
CID 669487
[4-(methylamino)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170939
2-amino-N-[4-(2-methylpiperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 119283677
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
[(2R)-2-methylpiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 8502455
(2-methylpiperidin-1-yl)-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 631597
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122

Frequently Asked Questions

What is the IUPAC name of (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone (CID 24640330) is (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone is CC1CCCCN1C(=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
The InChIKey is UIMFKCOHHRGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-17-7-5-6-16-22(17)21(23)20-14-12-19(13-15-20)11-10-18-8-3-2-4-9-18/h2-4,8-9,12-15,17H,5-7,16H2,1H3.
What are the key properties of (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone?
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 303.41 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 24640330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).