4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C24H22N2O5 — CID 504952

IUPAC4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C24H22N2O5/c1-25(2)23(29)19-8-5-9-20(13-19)26(22(28)14-21(27)24(30)31)15-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,14-15H2,1-2H3,(H,30,31)
InChIKeyQPDULJZWDKLEGT-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.12
Rot. Bonds7

About 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504952) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504952
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C24H22N2O5/c1-25(2)23(29)19-8-5-9-20(13-19)26(22(28)14-21(27)24(30)31)15-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,14-15H2,1-2H3,(H,30,31)
InChIKeyQPDULJZWDKLEGT-UHFFFAOYSA-N
XLogP3.12
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504952) is 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is CN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is QPDULJZWDKLEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-25(2)23(29)19-8-5-9-20(13-19)26(22(28)14-21(27)24(30)31)15-16-10-11-17-6-3-4-7-18(17)12-16/h3-13H,14-15H2,1-2H3,(H,30,31).
What are the key properties of 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 418.45 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).