2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol

C25H34FN5O2 — CID 151028159

IUPAC2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol
SMILESCc1cc(OCCNCCO)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H34FN5O2/c1-17-12-21-24(22(13-17)33-11-7-28-6-10-32)29-25(30-8-4-27-5-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h12-15,27-28,32H,4-11,16H2,1-3H3
InChIKeyLZMHQGVBHYPPHE-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.52
Rot. Bonds9

About 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol

2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol (PubChem CID 151028159) has the molecular formula C25H34FN5O2 and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol
PubChem CID151028159
Molecular FormulaC25H34FN5O2
Molecular Weight455.58 g/mol
Exact Mass455.27
IUPAC Name2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol
SMILESCc1cc(OCCNCCO)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C25H34FN5O2/c1-17-12-21-24(22(13-17)33-11-7-28-6-10-32)29-25(30-8-4-27-5-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h12-15,27-28,32H,4-11,16H2,1-3H3
InChIKeyLZMHQGVBHYPPHE-UHFFFAOYSA-N
XLogP2.52
TPSA74.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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
3-(3-{2-Ethyl-5-[1-(1-imino-ethyl)-piperidin-4-yloxy]-benzoimidazol-1-yl}-2-methyl-propenyl)-phenylamine
CID 44274930
2-Phenoxymethyl-1-{3-[1-((Z)-3-phenyl-allyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372422
2-Phenoxymethyl-1-{3-[1-(3-phenyl-propyl)-piperidin-4-yl]-propyl}-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372691
1-[3-(1-Phenethyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44372692
1-{3-[1-(3-Methyl-butyl)-piperidin-4-yl]-propyl}-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44373119
1-[3-(1-But-3-enyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44373122
1-[3-(1-Isobutyl-piperidin-4-yl)-propyl]-2-phenoxymethyl-4-(3-piperidin-1-yl-propoxy)-1H-benzoimidazole
CID 44373166
Benzyl-[2-(2-methyl-1H-benzoimidazol-4-yloxy)-ethyl]-amine
CID 9925730

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol?
The IUPAC name of 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol (CID 151028159) is 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol.
What is the SMILES notation for 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol?
The canonical SMILES for 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol is Cc1cc(OCCNCCO)c2nc(N3CCNCC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol?
The InChIKey is LZMHQGVBHYPPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O2/c1-17-12-21-24(22(13-17)33-11-7-28-6-10-32)29-25(30-8-4-27-5-9-30)31(21)16-20-14-18(2)23(26)19(3)15-20/h12-15,27-28,32H,4-11,16H2,1-3H3.
What are the key properties of 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol?
2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol has a molecular weight of 455.58 g/mol, XLogP of 2.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-2-piperazin-1-ylbenzimidazol-4-yl]oxyethylamino]ethanol is sourced from PubChem (CID 151028159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).