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

C26H26N2O5 — CID 504951

IUPAC4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C26H26N2O5/c1-3-27(4-2)25(31)21-10-7-11-22(15-21)28(24(30)16-23(29)26(32)33)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33)
InChIKeyQBEHBTOFWPWYAG-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.90
Rot. Bonds9

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

4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504951) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504951
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESCCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1
InChIInChI=1S/C26H26N2O5/c1-3-27(4-2)25(31)21-10-7-11-22(15-21)28(24(30)16-23(29)26(32)33)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33)
InChIKeyQBEHBTOFWPWYAG-UHFFFAOYSA-N
XLogP3.90
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.90
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-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504951) is 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is CCN(CC)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)O)c1.
What is the InChIKey of 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is QBEHBTOFWPWYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-3-27(4-2)25(31)21-10-7-11-22(15-21)28(24(30)16-23(29)26(32)33)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,3-4,16-17H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).