3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one

C23H28N2O3 — CID 110346834

IUPAC3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,19-9-5-3-6-10-19)17-21(26)24-13-15-25(16-14-24)22(27)18-28-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyVOISSAMYQCRMDO-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.10
Rot. Bonds6

About 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one

3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one (PubChem CID 110346834) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
PubChem CID110346834
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one
SMILESCC(C)(CC(=O)N1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-23(2,19-9-5-3-6-10-19)17-21(26)24-13-15-25(16-14-24)22(27)18-28-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
InChIKeyVOISSAMYQCRMDO-UHFFFAOYSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-3-phenylbutan-1-one
CID 110346854
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
2-methyl-1-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 36561188
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one?
The IUPAC name of 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one (CID 110346834) is 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one?
The canonical SMILES for 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one is CC(C)(CC(=O)N1CCN(C(=O)COc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one?
The InChIKey is VOISSAMYQCRMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,19-9-5-3-6-10-19)17-21(26)24-13-15-25(16-14-24)22(27)18-28-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one?
3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 110346834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).