Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.


Organic compounds

Organoheterocyclic compounds



Calculated Property

kind Value Source
logP 4.72 ALOGPS
logS -4.3 ALOGPS
Water Solubility 2.50e-02 g/l ALOGPS
logP 4.66 ChemAxon
IUPAC Name N,N-dimethyl-4-{5-[6-(4-methylpiperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline ChemAxon
Traditional IUPAC Name N,N-dimethyl-4-{5-[5-(4-methylpiperazin-1-yl)-3H-1,3-benzodiazol-2-yl]-1H-1,3-benzodiazol-2-yl}aniline ChemAxon
Molecular Weight 451.5661 ChemAxon
Monoisotopic Weight 451.248443963 ChemAxon
SMILES CN(C)C1=CC=C(C=C1)C1=NC2=C(N1)C=CC(=C2)C1=NC2=C(N1)C=C(C=C2)N1CCN(C)CC1 ChemAxon
Molecular Formula C27H29N7 ChemAxon
InChI InChI=1S/C27H29N7/c1-32(2)20-7-4-18(5-8-20)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-9-21(17-25(23)31-27)34-14-12-33(3)13-15-34/h4-11,16-17H,12-15H2,1-3H3,(H,28,30)(H,29,31) ChemAxon
Polar Surface Area (PSA) 67.08 ChemAxon
Refractivity 158.99 ChemAxon
Polarizability 54.88 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 11.3 ChemAxon
pKa (strongest basic) 7.87 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon