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

C15H18N2O2 — CID 116825869

IUPAC1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCN(C)CC2)cc1
InChIInChI=1S/C15H18N2O2/c1-16-9-11-17(12-10-16)8-7-15(18)13-3-5-14(19-2)6-4-13/h3-6H,9-12H2,1-2H3
InChIKeyJJQPYIXAQYVWFF-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.09
Rot. Bonds2

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

1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (PubChem CID 116825869) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
PubChem CID116825869
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCN(C)CC2)cc1
InChIInChI=1S/C15H18N2O2/c1-16-9-11-17(12-10-16)8-7-15(18)13-3-5-14(19-2)6-4-13/h3-6H,9-12H2,1-2H3
InChIKeyJJQPYIXAQYVWFF-UHFFFAOYSA-N
XLogP1.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
CID 116825595
4-methoxy-N-(4-methylpiperazin-1-yl)benzamide
CID 4605350
1-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)propan-1-one
CID 43227288
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
CID 12722577
1-(4-methoxyphenyl)-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]ethanone
CID 170862014
[2-(4-methoxyphenyl)-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
CID 9457333
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
(1,4-dimethylpiperazin-2-yl)-(4-methoxyphenyl)methanone
CID 79659060
3-morpholin-4-yl-1-naphthalen-2-ylprop-2-yn-1-one
CID 116825850

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one (CID 116825869) is 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is COc1ccc(C(=O)C#CN2CCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
The InChIKey is JJQPYIXAQYVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-16-9-11-17(12-10-16)8-7-15(18)13-3-5-14(19-2)6-4-13/h3-6H,9-12H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one?
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one has a molecular weight of 258.32 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 116825869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).