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

C22H25NO4 — CID 504929

IUPAC4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)CC1CCCCC1
InChIInChI=1S/C22H25NO4/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/h4-5,8-12,16H,1-3,6-7,13-15H2,(H,26,27)
InChIKeyCJWSYKRRJXCYHA-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.79
Rot. Bonds7

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

4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (PubChem CID 504929) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
PubChem CID504929
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)CC1CCCCC1
InChIInChI=1S/C22H25NO4/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/h4-5,8-12,16H,1-3,6-7,13-15H2,(H,26,27)
InChIKeyCJWSYKRRJXCYHA-UHFFFAOYSA-N
XLogP3.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.79
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
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
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
4-[2-Naphthylmethyl(3-phenylpropyl)amino]-2,4-dioxo-butanoic acid
CID 504906
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid (CID 504929) is 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)CC1CCCCC1.
What is the InChIKey of 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
The InChIKey is CJWSYKRRJXCYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/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/h4-5,8-12,16H,1-3,6-7,13-15H2,(H,26,27).
What are the key properties of 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid?
4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexylmethyl(naphthalen-2-ylmethyl)amino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).