4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

C22H19NO4 — CID 504935

IUPAC4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-20(22(26)27)13-21(25)23(14-16-6-2-1-3-7-16)15-17-10-11-18-8-4-5-9-19(18)12-17/h1-12H,13-15H2,(H,26,27)
InChIKeyQKXIWUHODYWRGJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.41
Rot. Bonds7

About 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid

4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504935) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504935
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1
InChIInChI=1S/C22H19NO4/c24-20(22(26)27)13-21(25)23(14-16-6-2-1-3-7-16)15-17-10-11-18-8-4-5-9-19(18)12-17/h1-12H,13-15H2,(H,26,27)
InChIKeyQKXIWUHODYWRGJ-UHFFFAOYSA-N
XLogP3.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
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
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
Way 100252
CID 195598
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
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-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
4-[(3,4-Dichlorobenzyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoic acid
CID 504883

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504935) is 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccccc1)Cc1ccc2ccccc2c1.
What is the InChIKey of 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is QKXIWUHODYWRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c24-20(22(26)27)13-21(25)23(14-16-6-2-1-3-7-16)15-17-10-11-18-8-4-5-9-19(18)12-17/h1-12H,13-15H2,(H,26,27).
What are the key properties of 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 361.40 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).