2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

C28H30N4O3 — CID 154884054

IUPAC2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccccc1
InChIInChI=1S/C28H30N4O3/c33-25(29-13-12-21-6-2-1-3-7-21)20-31-16-14-30(15-17-31)18-19-32-27(34)23-10-4-8-22-9-5-11-24(26(22)23)28(32)35/h1-11H,12-20H2,(H,29,33)
InChIKeyKIGPJZLGKVOVLB-UHFFFAOYSA-N
MW470.57 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide

2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 154884054) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
PubChem CID154884054
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccccc1
InChIInChI=1S/C28H30N4O3/c33-25(29-13-12-21-6-2-1-3-7-21)20-31-16-14-30(15-17-31)18-19-32-27(34)23-10-4-8-22-9-5-11-24(26(22)23)28(32)35/h1-11H,12-20H2,(H,29,33)
InChIKeyKIGPJZLGKVOVLB-UHFFFAOYSA-N
XLogP2.41
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-phenylethyl)propanamide
CID 113202430
2-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 2884139
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 113201305
2-(2-piperidin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 3389100
2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide
CID 2880442
2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-piperidin-1-ylpropyl)butanamide
CID 9049016
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594242
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[(2R)-2-hydroxy-2-phenylethyl]acetamide
CID 7164190
2-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 5069803
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 22195654
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 30653596

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide (CID 154884054) is 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)NCCc1ccccc1.
What is the InChIKey of 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is KIGPJZLGKVOVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c33-25(29-13-12-21-6-2-1-3-7-21)20-31-16-14-30(15-17-31)18-19-32-27(34)23-10-4-8-22-9-5-11-24(26(22)23)28(32)35/h1-11H,12-20H2,(H,29,33).
What are the key properties of 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide?
2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 470.57 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]piperazin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 154884054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).