2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester

C₁₆H₂₅N₃O₂CAS 1034975-35-3291.40 g/mol

Open in Covalent MOL file

Ester Primary amine Tertiary amine

Properties

Molecular formula: C₁₆H₂₅N₃O₂
Molar mass: 291.40 g/mol
Exact mass: 291.1947 Da
logP: 1.98Crippen estimate
Polar surface area: 58.8 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Identifiers

CAS number

1034975-35-3

SMILES

CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)N

InChIKey

DIFVPEGUJIXKOC-UHFFFAOYSA-N

InChI

InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

tert-Butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

Work with 2-Amino-4-(4-methylpiperazin-1-yl) benzoic acid tertbutyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-[4-(4-Methyl-1-piperazinyl)phenyl]ethanone26586-55-040 % similar tert-Butyl 4-(6-aminopyridin-3-yl)piperazine-1-carboxylate571188-59-539 % similar 3-(4-Methyl-1-piperazinyl)benzoic acid215309-01-639 % similar 4-(4-Acetyl-1-piperazinyl)-2-(methyloxy)aniline1021426-42-539 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-037 % similar Methyl 2-amino-4-chlorobenzoate5900-58-337 % similar 3-(4-Methyl-1-piperazinyl)benzenemethanamine672325-37-037 % similar 4-(4-Methyl-1-piperazinyl)benzaldehyde27913-99-136 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook