4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one

C25H32N2O4 — CID 108535966

IUPAC4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIInChI=1S/C25H32N2O4/c1-19-11-12-20(2)25(21(19)3)31-18-24(29)27-15-13-26(14-16-27)23(28)10-7-17-30-22-8-5-4-6-9-22/h4-6,8-9,11-12H,7,10,13-18H2,1-3H3
InChIKeyQRVFHOOJQIOXTL-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.52
Rot. Bonds8

About 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one

4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 108535966) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
PubChem CID108535966
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIInChI=1S/C25H32N2O4/c1-19-11-12-20(2)25(21(19)3)31-18-24(29)27-15-13-26(14-16-27)23(28)10-7-17-30-22-8-5-4-6-9-22/h4-6,8-9,11-12H,7,10,13-18H2,1-3H3
InChIKeyQRVFHOOJQIOXTL-UHFFFAOYSA-N
XLogP3.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
3-(4-chlorophenyl)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535996
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
CID 108533513

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one (CID 108535966) is 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one is Cc1ccc(C)c(OCC(=O)N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C.
What is the InChIKey of 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is QRVFHOOJQIOXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-19-11-12-20(2)25(21(19)3)31-18-24(29)27-15-13-26(14-16-27)23(28)10-7-17-30-22-8-5-4-6-9-22/h4-6,8-9,11-12H,7,10,13-18H2,1-3H3.
What are the key properties of 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 424.54 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108535966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).