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

C22H20BrN3O3 — CID 56951842

IUPAC4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20BrN3O3/c1-25-10-12-26(13-11-25)19-18(24-22(29)14-6-8-15(23)9-7-14)20(27)16-4-2-3-5-17(16)21(19)28/h2-9H,10-13H2,1H3,(H,24,29)
InChIKeyNMKZMUZZPFXBLE-UHFFFAOYSA-N
MW454.32 g/mol
LogP2.72
Rot. Bonds3

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

4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide (PubChem CID 56951842) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
PubChem CID56951842
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide
SMILESCN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20BrN3O3/c1-25-10-12-26(13-11-25)19-18(24-22(29)14-6-8-15(23)9-7-14)20(27)16-4-2-3-5-17(16)21(19)28/h2-9H,10-13H2,1H3,(H,24,29)
InChIKeyNMKZMUZZPFXBLE-UHFFFAOYSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 52.72
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-methylpiperazin-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-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide (CID 56951842) is 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide is CN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
The InChIKey is NMKZMUZZPFXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c1-25-10-12-26(13-11-25)19-18(24-22(29)14-6-8-15(23)9-7-14)20(27)16-4-2-3-5-17(16)21(19)28/h2-9H,10-13H2,1H3,(H,24,29).
What are the key properties of 4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide?
4-bromo-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide has a molecular weight of 454.32 g/mol, XLogP of 2.72, 3 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-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzamide is sourced from PubChem (CID 56951842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).