N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole

C101H139F4N21O4 — CID 162131202

IUPACN'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(OCC2CCCCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C28H39FN6O.C26H37FN6O.C26H35FN4O.C21H28FN5O/c1-20-15-24-27(25(16-20)36-14-13-33-11-9-32(4)10-12-33)31-28(34-7-5-30-6-8-34)35(24)19-23-17-21(2)26(29)22(3)18-23;1-18-13-22-25(23(14-18)34-12-11-32-9-7-31(4)8-10-32)30-26(29-6-5-28)33(22)17-21-15-19(2)24(27)20(3)16-21;1-17-11-22-25(23(12-17)32-16-20-7-5-4-6-8-20)30-26(29-10-9-28)31(22)15-21-13-18(2)24(27)19(3)14-21;1-13-8-17-20(18(9-13)28-7-5-24)26-21(25-6-4-23)27(17)12-16-10-14(2)19(22)15(3)11-16/h15-18,30H,5-14,19H2,1-4H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);11-14,20H,4-10,15-16,28H2,1-3H3,(H,29,30);8-11H,4-7,12,23-24H2,1-3H3,(H,25,26)
InChIKeyZIRLUCYGRHRJQN-UHFFFAOYSA-N
MW1787.36 g/mol
LogP14.67
Rot. Bonds32

About N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole

N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole (PubChem CID 162131202) has the molecular formula C101H139F4N21O4 and a molecular weight of 1787.36 g/mol. Its IUPAC name is N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound NameN'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
PubChem CID162131202
Molecular FormulaC101H139F4N21O4
Molecular Weight1787.36 g/mol
Exact Mass1786.13
IUPAC NameN'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(OCC2CCCCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C28H39FN6O.C26H37FN6O.C26H35FN4O.C21H28FN5O/c1-20-15-24-27(25(16-20)36-14-13-33-11-9-32(4)10-12-33)31-28(34-7-5-30-6-8-34)35(24)19-23-17-21(2)26(29)22(3)18-23;1-18-13-22-25(23(14-18)34-12-11-32-9-7-31(4)8-10-32)30-26(29-6-5-28)33(22)17-21-15-19(2)24(27)20(3)16-21;1-17-11-22-25(23(12-17)32-16-20-7-5-4-6-8-20)30-26(29-10-9-28)31(22)15-21-13-18(2)24(27)19(3)14-21;1-13-8-17-20(18(9-13)28-7-5-24)26-21(25-6-4-23)27(17)12-16-10-14(2)19(22)15(3)11-16/h15-18,30H,5-14,19H2,1-4H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);11-14,20H,4-10,15-16,28H2,1-3H3,(H,29,30);8-11H,4-7,12,23-24H2,1-3H3,(H,25,26)
InChIKeyZIRLUCYGRHRJQN-UHFFFAOYSA-N
XLogP14.67
TPSA276.60 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001787.36
LogP ≤ 514.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole with MolForge

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Related Compounds

2-[[4-(1-azabicyclo[2.2.2]octan-3-yloxy)-6-fluoro-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 53855504
1-Cyclopropyl-5-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7-(1-pyrrolidin-3-ylethoxy)benzimidazole
CID 123432608
1-methyl-7-[(1R)-1-[(3R)-pyrrolidin-3-yl]ethoxy]-5-[6-(trifluoromethyl)-2-pyridinyl]benzimidazole
CID 135157650
2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine
CID 147483080
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-[(3S)-pyrrolidin-3-yl]oxybenzimidazole
CID 148625271
1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-pyrrolidin-3-yloxybenzimidazole
CID 148625272
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine
CID 149689008
1-[(4-Fluoro-3-methylphenyl)methyl]-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 149740880
1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
CID 150036201
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]ethane-1,2-diamine
CID 150072055
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine
CID 150075169
Tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzimidazol-2-yl]piperazine-1-carboxylate
CID 150291997

Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The IUPAC name of N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole (CID 162131202) is N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole.
What is the SMILES notation for N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole is Cc1cc(OCC2CCCCC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCN(C)CC2)c2nc(NCCN)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The InChIKey is ZIRLUCYGRHRJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O.C26H37FN6O.C26H35FN4O.C21H28FN5O/c1-20-15-24-27(25(16-20)36-14-13-33-11-9-32(4)10-12-33)31-28(34-7-5-30-6-8-34)35(24)19-23-17-21(2)26(29)22(3)18-23;1-18-13-22-25(23(14-18)34-12-11-32-9-7-31(4)8-10-32)30-26(29-6-5-28)33(22)17-21-15-19(2)24(27)20(3)16-21;1-17-11-22-25(23(12-17)32-16-20-7-5-4-6-8-20)30-26(29-10-9-28)31(22)15-21-13-18(2)24(27)19(3)14-21;1-13-8-17-20(18(9-13)28-7-5-24)26-21(25-6-4-23)27(17)12-16-10-14(2)19(22)15(3)11-16/h15-18,30H,5-14,19H2,1-4H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);11-14,20H,4-10,15-16,28H2,1-3H3,(H,29,30);8-11H,4-7,12,23-24H2,1-3H3,(H,25,26).
What are the key properties of N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole has a molecular weight of 1787.36 g/mol, XLogP of 14.67, 32 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-aminoethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[4-(cyclohexylmethoxy)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methylbenzimidazol-2-yl]ethane-1,2-diamine;N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzimidazol-2-yl]ethane-1,2-diamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole is sourced from PubChem (CID 162131202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).