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

C32H31NO4 — CID 505557

IUPACtert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C32H31NO4/c1-32(2,3)37-31(36)29(34)21-30(35)33(22-25-13-16-26-11-7-8-12-27(26)20-25)28-17-14-24(15-18-28)19-23-9-5-4-6-10-23/h4-18,20H,19,21-22H2,1-3H3
InChIKeyLSTGCTUMGUQCGJ-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.26
Rot. Bonds8

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

tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505557) has the molecular formula C32H31NO4 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505557
Molecular FormulaC32H31NO4
Molecular Weight493.60 g/mol
Exact Mass493.23
IUPAC Nametert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C32H31NO4/c1-32(2,3)37-31(36)29(34)21-30(35)33(22-25-13-16-26-11-7-8-12-27(26)20-25)28-17-14-24(15-18-28)19-23-9-5-4-6-10-23/h4-18,20H,19,21-22H2,1-3H3
InChIKeyLSTGCTUMGUQCGJ-UHFFFAOYSA-N
XLogP6.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-benzyl-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

Related Compounds

N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907
N-Naphthalen-1-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504940
tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
CID 505541
tert-Butyl 4-[{3-[(dimethylamino)carbonyl]phenyl}(2-naphthylmethyl)amino]-2,4-dioxobutanoate
CID 505542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505557) is tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is LSTGCTUMGUQCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4/c1-32(2,3)37-31(36)29(34)21-30(35)33(22-25-13-16-26-11-7-8-12-27(26)20-25)28-17-14-24(15-18-28)19-23-9-5-4-6-10-23/h4-18,20H,19,21-22H2,1-3H3.
What are the key properties of tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 493.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-benzyl-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).