4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide

C23H22BrN3O3 — CID 56951847

IUPAC4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCCN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H22BrN3O3/c1-2-26-11-13-27(14-12-26)20-19(25-23(30)15-7-9-16(24)10-8-15)21(28)17-5-3-4-6-18(17)22(20)29/h3-10H,2,11-14H2,1H3,(H,25,30)
InChIKeyGVPQBINOACMFMW-UHFFFAOYSA-N
MW468.35 g/mol
LogP3.11
Rot. Bonds4

About 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide

4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 56951847) has the molecular formula C23H22BrN3O3 and a molecular weight of 468.35 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID56951847
Molecular FormulaC23H22BrN3O3
Molecular Weight468.35 g/mol
Exact Mass467.08
IUPAC Name4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCCN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H22BrN3O3/c1-2-26-11-13-27(14-12-26)20-19(25-23(30)15-7-9-16(24)10-8-15)21(28)17-5-3-4-6-18(17)22(20)29/h3-10H,2,11-14H2,1H3,(H,25,30)
InChIKeyGVPQBINOACMFMW-UHFFFAOYSA-N
XLogP3.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide 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-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide (CID 56951847) is 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide is CCN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is GVPQBINOACMFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN3O3/c1-2-26-11-13-27(14-12-26)20-19(25-23(30)15-7-9-16(24)10-8-15)21(28)17-5-3-4-6-18(17)22(20)29/h3-10H,2,11-14H2,1H3,(H,25,30).
What are the key properties of 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 468.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 56951847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).