5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid

C15H18N2O4 — CID 104833873

IUPAC5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2,8-14(19)20)7-13(18)17-11-5-4-10(9-16)6-12(11)21-3/h4-6H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDPZGCATVJZKHIZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.40
Rot. Bonds6

About 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 104833873) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID104833873
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCOc1cc(C#N)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C15H18N2O4/c1-15(2,8-14(19)20)7-13(18)17-11-5-4-10(9-16)6-12(11)21-3/h4-6H,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDPZGCATVJZKHIZ-UHFFFAOYSA-N
XLogP2.40
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
5-(4-cyano-2-methoxyanilino)-5-oxopentanoic acid
CID 104833874
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054
N-tert-butyl-2-(4-cyano-2-methoxyanilino)acetamide
CID 104848764
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
3-amino-4-(4-cyano-2-methoxyanilino)-4-oxobutanoic acid
CID 104848810
N-(4-cyano-2-methoxyphenyl)-3-propoxypropanamide
CID 104849122
5-(5-acetamido-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27155299

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 104833873) is 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid is COc1cc(C#N)ccc1NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is DPZGCATVJZKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(2,8-14(19)20)7-13(18)17-11-5-4-10(9-16)6-12(11)21-3/h4-6H,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 104833873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).