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

C22H23BrN2O4 — CID 108926769

IUPAC[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccccc3Br)CC2)c1
InChIInChI=1S/C22H23BrN2O4/c1-16(26)29-19-7-4-6-18(15-19)22(28)25-13-11-24(12-14-25)21(27)10-9-17-5-2-3-8-20(17)23/h2-8,15H,9-14H2,1H3
InChIKeyQBWIOKCBQDVFKQ-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.29
Rot. Bonds5

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

[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926769) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926769
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccccc3Br)CC2)c1
InChIInChI=1S/C22H23BrN2O4/c1-16(26)29-19-7-4-6-18(15-19)22(28)25-13-11-24(12-14-25)21(27)10-9-17-5-2-3-8-20(17)23/h2-8,15H,9-14H2,1H3
InChIKeyQBWIOKCBQDVFKQ-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.29
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-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533244
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926769) is [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccccc3Br)CC2)c1.
What is the InChIKey of [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is QBWIOKCBQDVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-16(26)29-19-7-4-6-18(15-19)22(28)25-13-11-24(12-14-25)21(27)10-9-17-5-2-3-8-20(17)23/h2-8,15H,9-14H2,1H3.
What are the key properties of [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 459.34 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).