1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole

C28H39FN6O — CID 150690958

IUPAC1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C28H39FN6O/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/h15-18,30H,5-14,19H2,1-4H3
InChIKeyJJWFXFQCSOQIGW-UHFFFAOYSA-N
MW494.66 g/mol
LogP3.18
Rot. Bonds7

About 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole

1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole (PubChem CID 150690958) has the molecular formula C28H39FN6O and a molecular weight of 494.66 g/mol. Its IUPAC name is 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole.

Molecular Properties

Compound Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
PubChem CID150690958
Molecular FormulaC28H39FN6O
Molecular Weight494.66 g/mol
Exact Mass494.32
IUPAC Name1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole
SMILESCc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C28H39FN6O/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/h15-18,30H,5-14,19H2,1-4H3
InChIKeyJJWFXFQCSOQIGW-UHFFFAOYSA-N
XLogP3.18
TPSA48.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.66
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-methoxy-benzimidazole
CID 492672
Branosotine
CID 146450467
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-benzyl-amine
CID 9881815
1-[7-(benzyloxy)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]-3-ethylurea
CID 21366049
Benzyl-[2-(2-trifluoromethyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9840672
1-Benzyl-7-methoxy-2-piperazin-1-ylbenzimidazole
CID 11723654
Pwt-33597
CID 46917355
1-(3-{1-[2-(4-Iodo-phenyl)-ethyl]-piperidin-4-yl}-propyl)-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 9987422
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44274931
3-(3-{2-Ethyl-6-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-propenyl)-phenylamine
CID 44275249
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The IUPAC name of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole (CID 150690958) is 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 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The canonical SMILES for 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole is Cc1cc(OCCN2CCN(C)CC2)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
The InChIKey is JJWFXFQCSOQIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O/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/h15-18,30H,5-14,19H2,1-4H3.
What are the key properties of 1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]-2-piperazin-1-ylbenzimidazole?
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 494.66 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 150690958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).