(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone

C19H19N3O — CID 45269593

IUPAC(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIInChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)17-8-10-18(20-15-17)9-7-16-5-3-2-4-6-16/h2-6,8,10,15H,11-14H2,1H3
InChIKeyBASZDIYJQVPYAG-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.87
Rot. Bonds1

About (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone

(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone (PubChem CID 45269593) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
PubChem CID45269593
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1
InChIInChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)17-8-10-18(20-15-17)9-7-16-5-3-2-4-6-16/h2-6,8,10,15H,11-14H2,1H3
InChIKeyBASZDIYJQVPYAG-UHFFFAOYSA-N
XLogP1.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone (CID 45269593) is (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone is CN1CCN(C(=O)c2ccc(C#Cc3ccccc3)nc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
The InChIKey is BASZDIYJQVPYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)17-8-10-18(20-15-17)9-7-16-5-3-2-4-6-16/h2-6,8,10,15H,11-14H2,1H3.
What are the key properties of (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone?
(4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone has a molecular weight of 305.38 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[6-(2-phenylethynyl)-3-pyridinyl]methanone is sourced from PubChem (CID 45269593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).