1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C19H26N2O2 — CID 139520035

IUPAC1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(C(C)=O)cc2CC(C)C)CC1
InChIInChI=1S/C19H26N2O2/c1-5-19(23)21-10-8-20(9-11-21)18-7-6-16(15(4)22)13-17(18)12-14(2)3/h5-7,13-14H,1,8-12H2,2-4H3
InChIKeyAXQONORNWHYNME-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.92
Rot. Bonds5

About 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139520035) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139520035
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ccc(C(C)=O)cc2CC(C)C)CC1
InChIInChI=1S/C19H26N2O2/c1-5-19(23)21-10-8-20(9-11-21)18-7-6-16(15(4)22)13-17(18)12-14(2)3/h5-7,13-14H,1,8-12H2,2-4H3
InChIKeyAXQONORNWHYNME-UHFFFAOYSA-N
XLogP2.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
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-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
CID 161095625
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
1-[3-fluoro-4-(4-hex-5-en-2-ylpiperazin-1-yl)phenyl]ethanone
CID 75442320
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
4-(4-acetyl-2-fluorophenyl)-N-(6-methylheptan-2-yl)piperazine-1-carboxamide
CID 42954156
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-en-1-one
CID 26959737
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
1-[4-[4-(1,5-dimethylpyrrole-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 31668550
N-(5-acetyl-2-morpholin-4-ylphenyl)prop-2-enamide
CID 137322001
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 51322795
(E)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17492839
2-(5-acetyl-2-methoxyphenyl)-1-[4-(2-methylpropoxy)piperidin-1-yl]ethanone
CID 87030730

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 139520035) is 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc(C(C)=O)cc2CC(C)C)CC1.
What is the InChIKey of 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is AXQONORNWHYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-5-19(23)21-10-8-20(9-11-21)18-7-6-16(15(4)22)13-17(18)12-14(2)3/h5-7,13-14H,1,8-12H2,2-4H3.
What are the key properties of 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139520035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).