tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C28H30N2O5 — CID 505542

IUPACtert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(34)24(31)17-25(32)30(23-12-8-11-22(16-23)26(33)29(4)5)18-19-13-14-20-9-6-7-10-21(20)15-19/h6-16H,17-18H2,1-5H3
InChIKeyKLYRLUQMTNCGPR-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.38
Rot. Bonds7

About tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505542) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505542
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Nametert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C28H30N2O5/c1-28(2,3)35-27(34)24(31)17-25(32)30(23-12-8-11-22(16-23)26(33)29(4)5)18-19-13-14-20-9-6-7-10-21(20)15-19/h6-16H,17-18H2,1-5H3
InChIKeyKLYRLUQMTNCGPR-UHFFFAOYSA-N
XLogP4.38
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505542) is tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CN(C)C(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is KLYRLUQMTNCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,3)35-27(34)24(31)17-25(32)30(23-12-8-11-22(16-23)26(33)29(4)5)18-19-13-14-20-9-6-7-10-21(20)15-19/h6-16H,17-18H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 474.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(dimethylcarbamoyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).