[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate

C21H21BrN2O4 — CID 108926757

IUPAC[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C21H21BrN2O4/c1-15(25)28-18-7-4-6-17(13-18)21(27)24-11-9-23(10-12-24)20(26)14-16-5-2-3-8-19(16)22/h2-8,13H,9-12,14H2,1H3
InChIKeyUSIXVGKZSKNWBB-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.90
Rot. Bonds4

About [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926757) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926757
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)Cc3ccccc3Br)CC2)c1
InChIInChI=1S/C21H21BrN2O4/c1-15(25)28-18-7-4-6-17(13-18)21(27)24-11-9-23(10-12-24)20(26)14-16-5-2-3-8-19(16)22/h2-8,13H,9-12,14H2,1H3
InChIKeyUSIXVGKZSKNWBB-UHFFFAOYSA-N
XLogP2.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
2-(2-bromophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 108924441
[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926747

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926757) is [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)Cc3ccccc3Br)CC2)c1.
What is the InChIKey of [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is USIXVGKZSKNWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-15(25)28-18-7-4-6-17(13-18)21(27)24-11-9-23(10-12-24)20(26)14-16-5-2-3-8-19(16)22/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 445.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).