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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole

C106H146F4N22O4 — CID 157393180

IUPACN'-[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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCc1cc(OCCN(C)C)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)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.C27H36FN5O.C26H37FN6O.C25H34FN5O/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;1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22;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;1-17-12-21-24(22(13-17)32-11-10-29(4)5)28-25(30-8-6-27-7-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h15-18,30H,5-14,19H2,1-4H3;14-17,29H,4-13,18H2,1-3H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);12-15,27H,6-11,16H2,1-5H3
InChIKeyBMGHUVVDYUHDCE-UHFFFAOYSA-N
MW1868.48 g/mol
LogP13.86
Rot. Bonds30

About 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole

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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole (PubChem CID 157393180) has the molecular formula C106H146F4N22O4 and a molecular weight of 1868.48 g/mol. Its IUPAC name is 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole.

Molecular Properties

Compound NameN'-[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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
PubChem CID157393180
Molecular FormulaC106H146F4N22O4
Molecular Weight1868.48 g/mol
Exact Mass1867.18
IUPAC NameN'-[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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole
SMILESCc1cc(OCCN(C)C)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)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.C27H36FN5O.C26H37FN6O.C25H34FN5O/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;1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22;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;1-17-12-21-24(22(13-17)32-11-10-29(4)5)28-25(30-8-6-27-7-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h15-18,30H,5-14,19H2,1-4H3;14-17,29H,4-13,18H2,1-3H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);12-15,27H,6-11,16H2,1-5H3
InChIKeyBMGHUVVDYUHDCE-UHFFFAOYSA-N
XLogP13.86
TPSA211.50 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001868.48
LogP ≤ 513.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole with MolForge

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Related Compounds

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-3,5-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-(piperidin-4-ylmethoxy)benzimidazol-2-yl]ethane-1,2-diamine
CID 150075169
2-[1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethanamine
CID 150358218
1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
CID 150690958
2-[2-[1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol
CID 151028159
1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(piperidin-4-ylmethoxy)benzimidazole
CID 151394264
4-[2-[1-[(4-Fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethyl]morpholine
CID 151759396
N'-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-piperidin-4-yloxybenzimidazol-2-yl]ethane-1,2-diamine
CID 151978435

Frequently Asked Questions

What is the IUPAC name of 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The IUPAC name of 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole (CID 157393180) is 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole.
What is the SMILES notation for 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The canonical SMILES for 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole is Cc1cc(OCCN(C)C)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.Cc1cc(OCCN2CCCC2)c2nc(N3CCNCC3)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'-[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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
The InChIKey is BMGHUVVDYUHDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O.C27H36FN5O.C26H37FN6O.C25H34FN5O/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;1-19-14-23-26(24(15-19)34-13-12-31-8-4-5-9-31)30-27(32-10-6-29-7-11-32)33(23)18-22-16-20(2)25(28)21(3)17-22;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;1-17-12-21-24(22(13-17)32-11-10-29(4)5)28-25(30-8-6-27-7-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h15-18,30H,5-14,19H2,1-4H3;14-17,29H,4-13,18H2,1-3H3;13-16H,5-12,17,28H2,1-4H3,(H,29,30);12-15,27H,6-11,16H2,1-5H3.
What are the key properties of 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole?
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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole has a molecular weight of 1868.48 g/mol, XLogP of 13.86, 30 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxy-N,N-dimethylethanamine;1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-yl-4-(2-pyrrolidin-1-ylethoxy)benzimidazole is sourced from PubChem (CID 157393180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).