2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole

C20H22F2N4 — CID 86892522

IUPAC2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESCC(c1ccc(F)cc1F)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H22F2N4/c1-14(16-8-7-15(21)13-17(16)22)25-9-4-10-26(12-11-25)20-23-18-5-2-3-6-19(18)24-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,24)
InChIKeyNUAYQBNTGCHAIM-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.11
Rot. Bonds3

About 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole

2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole (PubChem CID 86892522) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
PubChem CID86892522
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole
SMILESCC(c1ccc(F)cc1F)N1CCCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C20H22F2N4/c1-14(16-8-7-15(21)13-17(16)22)25-9-4-10-26(12-11-25)20-23-18-5-2-3-6-19(18)24-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,24)
InChIKeyNUAYQBNTGCHAIM-UHFFFAOYSA-N
XLogP4.11
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,5-difluorophenyl)piperazin-1-yl]-1H-benzimidazole
CID 133410828
2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole
CID 10704647
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 86885580
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-[3-(2,4-difluorophenyl)-1-methylpyrazol-4-yl]methanone
CID 86949207
6-fluoro-2-pyrrolidin-1-yl-1H-benzimidazole
CID 142734957
(2R)-2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(methylcarbamoyl)propanamide
CID 95238276
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(2,4-dichlorophenyl)propanamide
CID 86885539
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86885579
1-[(1S)-1-(2,4-difluorophenyl)ethyl]piperazine;hydrochloride
CID 171162993
2-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-N-(1,3-benzothiazol-2-yl)propanamide
CID 86892404
1-(1H-benzimidazol-2-yl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 122176153
4-(1H-benzimidazol-2-yl)-2-(2,4-difluorophenyl)morpholine
CID 139009416

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole (CID 86892522) is 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole is CC(c1ccc(F)cc1F)N1CCCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
The InChIKey is NUAYQBNTGCHAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4/c1-14(16-8-7-15(21)13-17(16)22)25-9-4-10-26(12-11-25)20-23-18-5-2-3-6-19(18)24-20/h2-3,5-8,13-14H,4,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole?
2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole has a molecular weight of 356.42 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4-difluorophenyl)ethyl]-1,4-diazepan-1-yl]-1H-benzimidazole is sourced from PubChem (CID 86892522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).