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

C22H23BrN2O4 — CID 108926777

IUPAC[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H23BrN2O4/c1-16(26)29-20-4-2-3-18(15-20)22(28)25-13-11-24(12-14-25)21(27)10-7-17-5-8-19(23)9-6-17/h2-6,8-9,15H,7,10-14H2,1H3
InChIKeyPZGBCLXPIYSRRN-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.29
Rot. Bonds5

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

[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926777) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926777
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H23BrN2O4/c1-16(26)29-20-4-2-3-18(15-20)22(28)25-13-11-24(12-14-25)21(27)10-7-17-5-8-19(23)9-6-17/h2-6,8-9,15H,7,10-14H2,1H3
InChIKeyPZGBCLXPIYSRRN-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-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926770
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
[3-[4-[2-(2-bromophenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926757
[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926747
[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-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
[3-[4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926754

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926777) is [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is PZGBCLXPIYSRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-16(26)29-20-4-2-3-18(15-20)22(28)25-13-11-24(12-14-25)21(27)10-7-17-5-8-19(23)9-6-17/h2-6,8-9,15H,7,10-14H2,1H3.
What are the key properties of [3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[3-(4-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-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).