chempirical

N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide

C21H28N6OCAS 581076-65-5380.50 g/mol

Open in Covalent MOL file
NHONNNHHNH2N
AmideGuanidineTertiary amine

Properties

Molecular formula
C21H28N6O
Molar mass
380.50 g/mol
Exact mass
380.2325 Da
logP
2.30Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
5

Identifiers

CAS number
581076-65-5
SMILES
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC(=N)N
InChIKey
AJNIAMJOBVYWFM-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)

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Names and synonyms

2 names
  • Benzamide, N-[3-[(aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]-
  • N-[2-Methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine

Work with N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide

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

Imatinib152459-95-555 % similar Masitinib790299-79-549 % similar Imatinib mesylate220127-57-148 % similar 4-(4-Methyl-1-piperazinylmethyl)benzoic acid106261-48-742 % similar 4-[(4-Methyl-1-piperazinyl)methyl]benzoic acid dihydrochloride106261-49-840 % similar 4-(4-Methylpiperazinylmethyl)benzoyl chloride dihydrochloride106261-64-740 % similar Ponatinib943319-70-838 % similar Ponatinib hydrochloride1114544-31-837 % similar

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

Elsewhere

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