1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane

C19H28N2O2 — CID 161095625

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
SMILESC=CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1.CC(C)C
InChIInChI=1S/C15H18N2O2.C4H10/c1-3-15(19)17-10-8-16(9-11-17)14-6-4-13(5-7-14)12(2)18;1-4(2)3/h3-7H,1,8-11H2,2H3;4H,1-3H3
InChIKeyUHTFMJVSNZMXEL-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.39
Rot. Bonds3

About 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane

1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane (PubChem CID 161095625) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
PubChem CID161095625
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane
SMILESC=CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1.CC(C)C
InChIInChI=1S/C15H18N2O2.C4H10/c1-3-15(19)17-10-8-16(9-11-17)14-6-4-13(5-7-14)12(2)18;1-4(2)3/h3-7H,1,8-11H2,2H3;4H,1-3H3
InChIKeyUHTFMJVSNZMXEL-UHFFFAOYSA-N
XLogP3.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.39
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-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
1-[4-[4-acetyl-2-(2-methylpropyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 139520035
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
CID 63681378
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
1-[4-(8-azaspiro[4.5]decan-8-yl)phenyl]ethanone
CID 63158848
tert-butyl N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560389
1-[4-[4-[(Z)-2-methylbut-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 783727
1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 118982365

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane (CID 161095625) is 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane is C=CC(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1.CC(C)C.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane?
The InChIKey is UHTFMJVSNZMXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C4H10/c1-3-15(19)17-10-8-16(9-11-17)14-6-4-13(5-7-14)12(2)18;1-4(2)3/h3-7H,1,8-11H2,2H3;4H,1-3H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane?
1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane has a molecular weight of 316.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]prop-2-en-1-one;2-methylpropane is sourced from PubChem (CID 161095625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).