1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

C18H26N2O2 — CID 126783799

IUPAC1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1CC(C)=CC(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C18H26N2O2/c1-13(9-16-7-5-6-8-17(16)22-4)10-18(21)20-11-14(2)19-15(3)12-20/h5-8,10,14-15,19H,9,11-12H2,1-4H3
InChIKeyOPPOSUJSARBPEZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.39
Rot. Bonds4

About 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one

1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 126783799) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID126783799
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccccc1CC(C)=CC(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C18H26N2O2/c1-13(9-16-7-5-6-8-17(16)22-4)10-18(21)20-11-14(2)19-15(3)12-20/h5-8,10,14-15,19H,9,11-12H2,1-4H3
InChIKeyOPPOSUJSARBPEZ-UHFFFAOYSA-N
XLogP2.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.39
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-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
1-[4-(2-methoxyphenyl)-3-methylbut-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126770838
(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoic acid
CID 97301486
1-[(2-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863865
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323
(4S)-3-[(Z)-4-(2-methoxyphenyl)-3-methylbut-2-enoyl]-N,N-dimethyl-1,3-thiazolidine-4-carboxamide
CID 98512356
(E,2S)-2-cyano-N-cyclopentyl-6-(2-methoxyphenyl)-5-methyl-3-oxohex-4-enamide
CID 98184686
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
N-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methyl]-4-(2-methoxyphenyl)-N,3-dimethylbut-2-enamide
CID 154796308
2-(2-methoxyphenyl)ethanethioic S-acid
CID 122420844
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one (CID 126783799) is 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is COc1ccccc1CC(C)=CC(=O)N1CC(C)NC(C)C1.
What is the InChIKey of 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is OPPOSUJSARBPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(9-16-7-5-6-8-17(16)22-4)10-18(21)20-11-14(2)19-15(3)12-20/h5-8,10,14-15,19H,9,11-12H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one?
1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperazin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 126783799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).