2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole

C22H26ClFN4O — CID 11395949

IUPAC2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)nc12
InChIInChI=1S/C22H26ClFN4O/c1-15-19(24)6-7-20-21(15)26-22(25-20)17-5-4-16(14-18(17)23)29-13-3-8-28-11-9-27(2)10-12-28/h4-7,14H,3,8-13H2,1-2H3,(H,25,26)
InChIKeyNPYCKTMZMUAVJW-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.35
Rot. Bonds6

About 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole

2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole (PubChem CID 11395949) has the molecular formula C22H26ClFN4O and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
PubChem CID11395949
Molecular FormulaC22H26ClFN4O
Molecular Weight416.93 g/mol
Exact Mass416.18
IUPAC Name2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole
SMILESCc1c(F)ccc2[nH]c(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)nc12
InChIInChI=1S/C22H26ClFN4O/c1-15-19(24)6-7-20-21(15)26-22(25-20)17-5-4-16(14-18(17)23)29-13-3-8-28-11-9-27(2)10-12-28/h4-7,14H,3,8-13H2,1-2H3,(H,25,26)
InChIKeyNPYCKTMZMUAVJW-UHFFFAOYSA-N
XLogP4.35
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The IUPAC name of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole (CID 11395949) is 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The canonical SMILES for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole is Cc1c(F)ccc2[nH]c(-c3ccc(OCCCN4CCN(C)CC4)cc3Cl)nc12.
What is the InChIKey of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole?
The InChIKey is NPYCKTMZMUAVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O/c1-15-19(24)6-7-20-21(15)26-22(25-20)17-5-4-16(14-18(17)23)29-13-3-8-28-11-9-27(2)10-12-28/h4-7,14H,3,8-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole?
2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole has a molecular weight of 416.93 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-5-fluoro-4-methyl-1H-benzimidazole is sourced from PubChem (CID 11395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).