[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C25H23N3O — CID 53318556

IUPAC[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C25H23N3O/c1-20-10-12-23(19-22(20)13-11-21-7-3-2-4-8-21)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-10,12,14,19H,15-18H2,1H3
InChIKeyCOFRHXMGMXVWDH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.75
Rot. Bonds2

About [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 53318556) has the molecular formula C25H23N3O and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID53318556
Molecular FormulaC25H23N3O
Molecular Weight381.48 g/mol
Exact Mass381.18
IUPAC Name[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1
InChIInChI=1S/C25H23N3O/c1-20-10-12-23(19-22(20)13-11-21-7-3-2-4-8-21)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-10,12,14,19H,15-18H2,1H3
InChIKeyCOFRHXMGMXVWDH-UHFFFAOYSA-N
XLogP3.75
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.75
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

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3-(2-(6-aminopyridin-3-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
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2-[4-[3-[(4-Oxidanylidene-3~{h}-Phthalazin-1-Yl)methyl]phenyl]carbonylpiperazin-1-Yl]pyridine-3-Carbonitrile
CID 92045137
2-methyl-N-pyridin-2-ylbenzamide
CID 799062
Cinuperone
CID 133832
13-Benzyl-2-ethyl-9-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470723
2-Ethyl-9-methyl-13-(2-phenylethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
CID 470725

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 53318556) is [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1C#Cc1ccccc1.
What is the InChIKey of [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is COFRHXMGMXVWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O/c1-20-10-12-23(19-22(20)13-11-21-7-3-2-4-8-21)25(29)28-17-15-27(16-18-28)24-9-5-6-14-26-24/h2-10,12,14,19H,15-18H2,1H3.
What are the key properties of [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-(2-phenylethynyl)phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 53318556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).