[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate

C22H25N3O4 — CID 58462417

IUPAC[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(26)29-20-8-2-17(3-9-20)21(27)10-11-22(28)25-14-12-24(13-15-25)19-6-4-18(23)5-7-19/h2-9H,10-15,23H2,1H3
InChIKeyIATRFILLUXMHFF-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.51
Rot. Bonds6

About [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate

[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate (PubChem CID 58462417) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
PubChem CID58462417
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C22H25N3O4/c1-16(26)29-20-8-2-17(3-9-20)21(27)10-11-22(28)25-14-12-24(13-15-25)19-6-4-18(23)5-7-19/h2-9H,10-15,23H2,1H3
InChIKeyIATRFILLUXMHFF-UHFFFAOYSA-N
XLogP2.51
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
CID 67548645
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-[4-(4-aminophenyl)piperazin-1-yl]-3-(2-propoxyethoxy)propan-1-one
CID 162774631
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
4-[4-[N-(4-acetyloxyphenyl)-C-methylcarbonimidoyl]phenyl]piperazine-1-carboxylic acid
CID 123964984
[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate
CID 163558984
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate?
The IUPAC name of [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate (CID 58462417) is [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate?
The canonical SMILES for [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)CCC(=O)N2CCN(c3ccc(N)cc3)CC2)cc1.
What is the InChIKey of [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate?
The InChIKey is IATRFILLUXMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(26)29-20-8-2-17(3-9-20)21(27)10-11-22(28)25-14-12-24(13-15-25)19-6-4-18(23)5-7-19/h2-9H,10-15,23H2,1H3.
What are the key properties of [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate?
[4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate has a molecular weight of 395.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-aminophenyl)piperazin-1-yl]-4-oxobutanoyl]phenyl] acetate is sourced from PubChem (CID 58462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).