methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate

C14H16N2O4 — CID 19439362

IUPACmethyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CC#N)c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O4/c1-19-12-5-3-11(4-6-12)16(10-9-15)13(17)7-8-14(18)20-2/h3-6H,7-8,10H2,1-2H3
InChIKeyXXYYGFDYKQAIKE-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.50
Rot. Bonds6

About methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate

methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate (PubChem CID 19439362) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
PubChem CID19439362
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N(CC#N)c1ccc(OC)cc1
InChIInChI=1S/C14H16N2O4/c1-19-12-5-3-11(4-6-12)16(10-9-15)13(17)7-8-14(18)20-2/h3-6H,7-8,10H2,1-2H3
InChIKeyXXYYGFDYKQAIKE-UHFFFAOYSA-N
XLogP1.50
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[N-(cyanomethyl)-4-methylsulfanylanilino]-4-oxobutanoate
CID 19439430
3-[N-(cyanomethyl)-4-methoxyanilino]propanoic acid
CID 82318373
propyl 4-[N-(cyanomethyl)-4-fluoroanilino]-4-oxobutanoate
CID 19439312
methyl 4-[N-[2-(N-(4-methoxy-4-oxobutanoyl)anilino)ethyl]anilino]-4-oxobutanoate
CID 2858219
ethyl 4-[N-(cyanomethyl)-3-methylanilino]-4-oxobutanoate
CID 19439354
1,1-bis(cyanomethyl)-3-(4-methoxyphenyl)urea
CID 51050088
2-(N-butanoyl-4-methoxyanilino)acetic acid
CID 28765925
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8509401
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 7985868
methyl 2-(N-amino-4-methoxyanilino)acetate
CID 54130144
2-chloro-N-ethyl-N-(4-methoxyphenyl)acetamide
CID 53416981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate (CID 19439362) is methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate is COC(=O)CCC(=O)N(CC#N)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate?
The InChIKey is XXYYGFDYKQAIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-12-5-3-11(4-6-12)16(10-9-15)13(17)7-8-14(18)20-2/h3-6H,7-8,10H2,1-2H3.
What are the key properties of methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate?
methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate has a molecular weight of 276.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-(cyanomethyl)-4-methoxyanilino]-4-oxobutanoate is sourced from PubChem (CID 19439362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).