N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide

C20H17BrN2O3 — CID 4644183

IUPACN-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-12(24)23(14-10-8-13(21)9-11-14)18-17(22(2)3)19(25)15-6-4-5-7-16(15)20(18)26/h4-11H,1-3H3
InChIKeySZAQLKWSUNCNCV-UHFFFAOYSA-N
MW413.27 g/mol
LogP3.65
Rot. Bonds3

About N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide

N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 4644183) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID4644183
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC NameN-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H17BrN2O3/c1-12(24)23(14-10-8-13(21)9-11-14)18-17(22(2)3)19(25)15-6-4-5-7-16(15)20(18)26/h4-11H,1-3H3
InChIKeySZAQLKWSUNCNCV-UHFFFAOYSA-N
XLogP3.65
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide (CID 4644183) is N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide is CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is SZAQLKWSUNCNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-12(24)23(14-10-8-13(21)9-11-14)18-17(22(2)3)19(25)15-6-4-5-7-16(15)20(18)26/h4-11H,1-3H3.
What are the key properties of N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide?
N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 413.27 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 4644183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).