[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate

C27H28N2O4 — CID 5215798

IUPAC[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C27H28N2O4/c1-3-32-26-7-5-4-6-25(26)28-16-18-29(19-17-28)27(31)23-10-8-21(9-11-23)22-12-14-24(15-13-22)33-20(2)30/h4-15H,3,16-19H2,1-2H3
InChIKeyOZSYTWKMNYAWBT-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.64
Rot. Bonds6

About [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate

[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate (PubChem CID 5215798) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate
PubChem CID5215798
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIInChI=1S/C27H28N2O4/c1-3-32-26-7-5-4-6-25(26)28-16-18-29(19-17-28)27(31)23-10-8-21(9-11-23)22-12-14-24(15-13-22)33-20(2)30/h4-15H,3,16-19H2,1-2H3
InChIKeyOZSYTWKMNYAWBT-UHFFFAOYSA-N
XLogP4.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate (CID 5215798) is [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate is CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1.
What is the InChIKey of [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate?
The InChIKey is OZSYTWKMNYAWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-32-26-7-5-4-6-25(26)28-16-18-29(19-17-28)27(31)23-10-8-21(9-11-23)22-12-14-24(15-13-22)33-20(2)30/h4-15H,3,16-19H2,1-2H3.
What are the key properties of [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate?
[4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate has a molecular weight of 444.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]phenyl]phenyl] acetate is sourced from PubChem (CID 5215798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).