ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate

C22H27N3O3 — CID 2971346

IUPACethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-21(26)19-8-10-20(11-9-19)23-22(27)25-16-14-24(15-17-25)13-12-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,27)
InChIKeyUMDMCEZEOUMHQH-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 2971346) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID2971346
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-21(26)19-8-10-20(11-9-19)23-22(27)25-16-14-24(15-17-25)13-12-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,27)
InChIKeyUMDMCEZEOUMHQH-UHFFFAOYSA-N
XLogP3.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate 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 ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate (CID 2971346) is ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is UMDMCEZEOUMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-21(26)19-8-10-20(11-9-19)23-22(27)25-16-14-24(15-17-25)13-12-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2971346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).