1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C24H30N2O2 — CID 89248996

IUPAC1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2C)CC1
InChIInChI=1S/C24H30N2O2/c1-4-24(27)26-14-12-25(13-15-26)18-22-8-7-21(17-20(22)3)11-16-28-23-9-5-19(2)6-10-23/h4-10,17H,1,11-16,18H2,2-3H3
InChIKeyKTCWYOPYFTVTJJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.76
Rot. Bonds7

About 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 89248996) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID89248996
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2C)CC1
InChIInChI=1S/C24H30N2O2/c1-4-24(27)26-14-12-25(13-15-26)18-22-8-7-21(17-20(22)3)11-16-28-23-9-5-19(2)6-10-23/h4-10,17H,1,11-16,18H2,2-3H3
InChIKeyKTCWYOPYFTVTJJ-UHFFFAOYSA-N
XLogP3.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.76
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 89248996) is 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(Cc2ccc(CCOc3ccc(C)cc3)cc2C)CC1.
What is the InChIKey of 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KTCWYOPYFTVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-4-24(27)26-14-12-25(13-15-26)18-22-8-7-21(17-20(22)3)11-16-28-23-9-5-19(2)6-10-23/h4-10,17H,1,11-16,18H2,2-3H3.
What are the key properties of 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 378.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-methyl-4-[2-(4-methylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 89248996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).