2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride

C15H23Cl2FN4 — CID 119907069

IUPAC2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
SMILESCCn1c(CN2CCCNCC2)nc2cc(F)ccc21.Cl.Cl
InChIInChI=1S/C15H21FN4.2ClH/c1-2-20-14-5-4-12(16)10-13(14)18-15(20)11-19-8-3-6-17-7-9-19;;/h4-5,10,17H,2-3,6-9,11H2,1H3;2*1H
InChIKeyWHYZNHBXJOFYAB-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.83
Rot. Bonds3

About 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride

2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride (PubChem CID 119907069) has the molecular formula C15H23Cl2FN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
PubChem CID119907069
Molecular FormulaC15H23Cl2FN4
Molecular Weight349.28 g/mol
Exact Mass348.13
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride
SMILESCCn1c(CN2CCCNCC2)nc2cc(F)ccc21.Cl.Cl
InChIInChI=1S/C15H21FN4.2ClH/c1-2-20-14-5-4-12(16)10-13(14)18-15(20)11-19-8-3-6-17-7-9-19;;/h4-5,10,17H,2-3,6-9,11H2,1H3;2*1H
InChIKeyWHYZNHBXJOFYAB-UHFFFAOYSA-N
XLogP2.83
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
4-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 71967888
2-[2-(1,4-diazepan-1-ylmethyl)-5-methylbenzimidazol-1-yl]ethanamine
CID 82310634
2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82310602
1-ethyl-5-fluoro-2-[[(3S)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzimidazole
CID 95781193
5-methyl-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316185
2-[5-fluoro-2-(piperidin-1-ylmethyl)benzimidazol-1-yl]acetonitrile
CID 82311161
1-ethyl-2-[[(2S)-2-ethylpiperidin-1-yl]methyl]-5-fluorobenzimidazole
CID 52879080
1-ethyl-5-fluoro-2-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]benzimidazole;dihydrochloride
CID 120870159
1-ethyl-5-fluoro-2-[[(3R)-3-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]benzimidazole
CID 95781192
5-chloro-2-(piperazin-1-ylmethyl)-1-propylbenzimidazole
CID 62316362
2-[5-fluoro-2-(pyrrolidin-1-ylmethyl)benzimidazol-1-yl]ethanethioamide
CID 82311919

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride (CID 119907069) is 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride is CCn1c(CN2CCCNCC2)nc2cc(F)ccc21.Cl.Cl.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride?
The InChIKey is WHYZNHBXJOFYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4.2ClH/c1-2-20-14-5-4-12(16)10-13(14)18-15(20)11-19-8-3-6-17-7-9-19;;/h4-5,10,17H,2-3,6-9,11H2,1H3;2*1H.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride?
2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride has a molecular weight of 349.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-1-ethyl-5-fluorobenzimidazole;dihydrochloride is sourced from PubChem (CID 119907069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).