3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one

C16H22N2O2 — CID 126766989

IUPAC3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCNCC2C)cc1
InChIInChI=1S/C16H22N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-11-13(18)2/h4-7,10,13,17H,8-9,11H2,1-3H3
InChIKeyMPAWJQFOGLVZLA-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.92
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one

3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 126766989) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID126766989
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
SMILESCOc1ccc(C(C)=CC(=O)N2CCNCC2C)cc1
InChIInChI=1S/C16H22N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-11-13(18)2/h4-7,10,13,17H,8-9,11H2,1-3H3
InChIKeyMPAWJQFOGLVZLA-UHFFFAOYSA-N
XLogP1.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-methylpiperidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126779850
3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
CID 82704652
(2S)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 82756445
2-(4-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119472935
(4-methoxyphenyl)-(7-methyl-1,4-diazepan-1-yl)methanone
CID 82244652
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
1-(4-methoxybenzoyl)piperazine-2-carbonitrile
CID 79085900
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119470085
(2-hydroxy-4-methoxyphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755155
methyl 1-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454906
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one (CID 126766989) is 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one is COc1ccc(C(C)=CC(=O)N2CCNCC2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is MPAWJQFOGLVZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(14-4-6-15(20-3)7-5-14)10-16(19)18-9-8-17-11-13(18)2/h4-7,10,13,17H,8-9,11H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one?
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 126766989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).