methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

C21H23NO4 — CID 505581

IUPACmethyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(CC=C(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H23NO4/c1-15(2)10-11-22(20(24)13-19(23)21(25)26-3)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyKNERCUMAWRNPCM-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate

methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (PubChem CID 505581) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
PubChem CID505581
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate
SMILESCOC(=O)C(=O)CC(=O)N(CC=C(C)C)Cc1ccc2ccccc2c1
InChIInChI=1S/C21H23NO4/c1-15(2)10-11-22(20(24)13-19(23)21(25)26-3)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-10,12H,11,13-14H2,1-3H3
InChIKeyKNERCUMAWRNPCM-UHFFFAOYSA-N
XLogP3.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.27
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-Fluoro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504905
N-[3-(2,4-Difluoro-phenyl)-allyl]-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 6478532
4-[3-(2,4-Difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504932
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-[2-Naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid
CID 504906
4-[Isopentyl(2-naphthylmethyl)amino]-2,4-dioxo-butanoic acid
CID 504926
N-Cyclohexylmethyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504929
N-Isobutyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504934
N-Benzyl-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504935
N-Naphthalen-2-ylmethyl-2-oxo-N-phenethyl-succinamic acid
CID 504936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The IUPAC name of methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate (CID 505581) is methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate.
What is the SMILES notation for methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The canonical SMILES for methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is COC(=O)C(=O)CC(=O)N(CC=C(C)C)Cc1ccc2ccccc2c1.
What is the InChIKey of methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
The InChIKey is KNERCUMAWRNPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15(2)10-11-22(20(24)13-19(23)21(25)26-3)14-16-8-9-17-6-4-5-7-18(17)12-16/h4-10,12H,11,13-14H2,1-3H3.
What are the key properties of methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate?
methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate has a molecular weight of 353.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methylbut-2-enyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoate is sourced from PubChem (CID 505581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).