6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

C25H33ClN4O — CID 11212855

IUPAC6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C25H33ClN4O/c1-25(2,3)18-6-9-22-23(16-18)28-24(27-22)20-8-7-19(17-21(20)26)31-15-5-10-30-13-11-29(4)12-14-30/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,28)
InChIKeyZPKHJXYJHFUOGM-UHFFFAOYSA-N
MW441.02 g/mol
LogP5.20
Rot. Bonds6

About 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole

6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 11212855) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID11212855
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCN1CCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c(Cl)c2)CC1
InChIInChI=1S/C25H33ClN4O/c1-25(2,3)18-6-9-22-23(16-18)28-24(27-22)20-8-7-19(17-21(20)26)31-15-5-10-30-13-11-29(4)12-14-30/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,28)
InChIKeyZPKHJXYJHFUOGM-UHFFFAOYSA-N
XLogP5.20
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.02
LogP ≤ 55.20
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 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 11212855) is 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is CN1CCN(CCCOc2ccc(-c3nc4ccc(C(C)(C)C)cc4[nH]3)c(Cl)c2)CC1.
What is the InChIKey of 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is ZPKHJXYJHFUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-25(2,3)18-6-9-22-23(16-18)28-24(27-22)20-8-7-19(17-21(20)26)31-15-5-10-30-13-11-29(4)12-14-30/h6-9,16-17H,5,10-15H2,1-4H3,(H,27,28).
What are the key properties of 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole has a molecular weight of 441.02 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11212855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).