5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate

C14H15N2O3- — CID 6930402

IUPAC5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,8-13(18)19)7-12(17)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyMEHNCXQORAJOFR-UHFFFAOYSA-M
MW259.29 g/mol
LogP1.05
Rot. Bonds5

About 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate

5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate (PubChem CID 6930402) has the molecular formula C14H15N2O3- and a molecular weight of 259.29 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
PubChem CID6930402
Molecular FormulaC14H15N2O3-
Molecular Weight259.29 g/mol
Exact Mass259.11
IUPAC Name5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate
SMILESCC(C)(CC(=O)[O-])CC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,8-13(18)19)7-12(17)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1
InChIKeyMEHNCXQORAJOFR-UHFFFAOYSA-M
XLogP1.05
TPSA93.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 90300464
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
N-(4-cyanophenyl)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 29001508
2-[acetyl(tert-butyl)amino]-N-(4-cyanophenyl)acetamide
CID 113166246
N-(4-cyanophenyl)pentanamide
CID 2162994
3-(4-acetamidoanilino)-N-(4-cyanophenyl)propanamide
CID 109041283
4-[(4-cyanophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299927
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
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N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate (CID 6930402) is 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate is CC(C)(CC(=O)[O-])CC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate?
The InChIKey is MEHNCXQORAJOFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,8-13(18)19)7-12(17)16-11-5-3-10(9-15)4-6-11/h3-6H,7-8H2,1-2H3,(H,16,17)(H,18,19)/p-1.
What are the key properties of 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate?
5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate has a molecular weight of 259.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 6930402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).