1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one

C15H18N2O — CID 116825888

IUPAC1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN1CCN(C)CC1
InChIInChI=1S/C15H18N2O/c1-13-5-3-4-6-14(13)15(18)7-8-17-11-9-16(2)10-12-17/h3-6H,9-12H2,1-2H3
InChIKeyXLWNFMOTDXOIDW-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.39
Rot. Bonds1

About 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one

1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (PubChem CID 116825888) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
PubChem CID116825888
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCc1ccccc1C(=O)C#CN1CCN(C)CC1
InChIInChI=1S/C15H18N2O/c1-13-5-3-4-6-14(13)15(18)7-8-17-11-9-16(2)10-12-17/h3-6H,9-12H2,1-2H3
InChIKeyXLWNFMOTDXOIDW-UHFFFAOYSA-N
XLogP1.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.39
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

1-(2-methylphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825668
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825867
3-(dimethylamino)-1-(2-methylphenyl)prop-2-yn-1-one
CID 116825545
1-(1-methylindol-3-yl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825635
1-naphthalen-1-yl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825775
benzoic acid;1,4-dimethylpiperazine
CID 166460840
1-(2-methyl-5-propan-2-ylphenyl)-3-piperidin-1-ylprop-2-yn-1-one
CID 116825742
2-methyl-N-[(E)-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-ylidene]amino]benzamide
CID 171979285
1-phenyl-3-piperidin-1-ylprop-2-yn-1-one
CID 116825702
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (CID 116825888) is 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is Cc1ccccc1C(=O)C#CN1CCN(C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The InChIKey is XLWNFMOTDXOIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-13-5-3-4-6-14(13)15(18)7-8-17-11-9-16(2)10-12-17/h3-6H,9-12H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one has a molecular weight of 242.32 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 116825888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).