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

C22H22N2O4 — CID 15993462

IUPACN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(C)=O)C2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-5-28-16-12-10-15(11-13-16)24(14(2)25)20-19(23(3)4)21(26)17-8-6-7-9-18(17)22(20)27/h6-13H,5H2,1-4H3
InChIKeyMKXOFTJGBQVKKG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.29
Rot. Bonds5

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

N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 15993462) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID15993462
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(N(C(C)=O)C2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-5-28-16-12-10-15(11-13-16)24(14(2)25)20-19(23(3)4)21(26)17-8-6-7-9-18(17)22(20)27/h6-13H,5H2,1-4H3
InChIKeyMKXOFTJGBQVKKG-UHFFFAOYSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide (CID 15993462) is N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(N(C(C)=O)C2=C(N(C)C)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is MKXOFTJGBQVKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-5-28-16-12-10-15(11-13-16)24(14(2)25)20-19(23(3)4)21(26)17-8-6-7-9-18(17)22(20)27/h6-13H,5H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide?
N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 378.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 15993462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).