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

C19H16N2O4 — CID 4919237

IUPACN-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCOc1ccc(NC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-12-7-9-13(25-2)10-8-12)19(24)15-6-4-3-5-14(15)18(16)23/h3-10,21H,1-2H3,(H,20,22)
InChIKeyDTQUQPAEYFZXBX-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.53
Rot. Bonds4

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

N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 4919237) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID4919237
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC NameN-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCOc1ccc(NC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-12-7-9-13(25-2)10-8-12)19(24)15-6-4-3-5-14(15)18(16)23/h3-10,21H,1-2H3,(H,20,22)
InChIKeyDTQUQPAEYFZXBX-UHFFFAOYSA-N
XLogP2.53
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide (CID 4919237) is N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide is COc1ccc(NC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is DTQUQPAEYFZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11(22)20-16-17(21-12-7-9-13(25-2)10-8-12)19(24)15-6-4-3-5-14(15)18(16)23/h3-10,21H,1-2H3,(H,20,22).
What are the key properties of N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide?
N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 336.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyanilino)-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 4919237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).