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

C24H21N3O — CID 38027713

IUPAC[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H21N3O/c28-24(27-18-16-26(17-19-27)23-12-14-25-15-13-23)22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-15H,16-19H2
InChIKeyVOLYWQCKFSSEPA-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.44
Rot. Bonds2

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

[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 38027713) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID38027713
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C24H21N3O/c28-24(27-18-16-26(17-19-27)23-12-14-25-15-13-23)22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-15H,16-19H2
InChIKeyVOLYWQCKFSSEPA-UHFFFAOYSA-N
XLogP3.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254824
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
(4-pyridin-4-ylpiperazin-1-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 74234746
furan-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048919
(6-amino-3-pyridinyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 68729434
N-ethyl-N-phenyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31565674
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 38027713) is [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is O=C(c1ccc(C#Cc2ccccc2)cc1)N1CCN(c2ccncc2)CC1.
What is the InChIKey of [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is VOLYWQCKFSSEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c28-24(27-18-16-26(17-19-27)23-12-14-25-15-13-23)22-10-8-21(9-11-22)7-6-20-4-2-1-3-5-20/h1-5,8-15H,16-19H2.
What are the key properties of [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone?
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 367.45 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 38027713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).