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

C20H18N2O4 — CID 45488424

IUPACN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide
SMILESCC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1cccc(O)c1
InChIInChI=1S/C20H18N2O4/c1-12(23)22(13-7-6-8-14(24)11-13)18-17(21(2)3)19(25)15-9-4-5-10-16(15)20(18)26/h4-11,24H,1-3H3
InChIKeyYGLRSLHDMPQOGY-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.60
Rot. Bonds3

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

N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide (PubChem CID 45488424) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide
PubChem CID45488424
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide
SMILESCC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1cccc(O)c1
InChIInChI=1S/C20H18N2O4/c1-12(23)22(13-7-6-8-14(24)11-13)18-17(21(2)3)19(25)15-9-4-5-10-16(15)20(18)26/h4-11,24H,1-3H3
InChIKeyYGLRSLHDMPQOGY-UHFFFAOYSA-N
XLogP2.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
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-(3-hydroxyphenyl)acetamide?
The IUPAC name of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide (CID 45488424) is N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide?
The canonical SMILES for N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide is CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1cccc(O)c1.
What is the InChIKey of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide?
The InChIKey is YGLRSLHDMPQOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12(23)22(13-7-6-8-14(24)11-13)18-17(21(2)3)19(25)15-9-4-5-10-16(15)20(18)26/h4-11,24H,1-3H3.
What are the key properties of N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide?
N-[3-(dimethylamino)-1,4-dioxonaphthalen-2-yl]-N-(3-hydroxyphenyl)acetamide has a molecular weight of 350.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 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-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 45488424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).