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

C26H36N4O — CID 11304713

IUPAC6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCN(C)CC1
InChIInChI=1S/C26H36N4O/c1-19(30-15-13-29(5)14-16-30)12-17-31-22-9-6-20(7-10-22)25-27-23-11-8-21(26(2,3)4)18-24(23)28-25/h6-11,18-19H,12-17H2,1-5H3,(H,27,28)
InChIKeySYEXZEOVEMQXJE-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.93
Rot. Bonds6

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

6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole (PubChem CID 11304713) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
PubChem CID11304713
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCN(C)CC1
InChIInChI=1S/C26H36N4O/c1-19(30-15-13-29(5)14-16-30)12-17-31-22-9-6-20(7-10-22)25-27-23-11-8-21(26(2,3)4)18-24(23)28-25/h6-11,18-19H,12-17H2,1-5H3,(H,27,28)
InChIKeySYEXZEOVEMQXJE-UHFFFAOYSA-N
XLogP4.93
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 11373913
6-tert-butyl-2-[3-[4-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 59812223
N,N-dimethyl-2-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]ethanamine
CID 155806119
6-(4-methylpiperazin-1-yl)-2-[2-(4-prop-2-ynoxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 58160590
azane;2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 69083444
2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;tetrahydrate;trihydrochloride
CID 146675206
2-[4-[2-[2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethoxy]phenyl]-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 71241530
6-(4-methylpiperazin-1-yl)-2-[2-[4-(6-prop-2-ynoxyhexoxy)phenyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 134157712
3-[4-[6-[5-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]propan-1-amine
CID 169189483
6-chloro-2-[4-[2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]ethoxy]phenyl]-1H-benzimidazole
CID 25255675
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
4-[2-[4-(2,2-dimethylpropoxy)phenyl]-3H-benzimidazol-5-yl]morpholine
CID 143859047

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole (CID 11304713) is 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole is CC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCN(C)CC1.
What is the InChIKey of 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole?
The InChIKey is SYEXZEOVEMQXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-19(30-15-13-29(5)14-16-30)12-17-31-22-9-6-20(7-10-22)25-27-23-11-8-21(26(2,3)4)18-24(23)28-25/h6-11,18-19H,12-17H2,1-5H3,(H,27,28).
What are the key properties of 6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole has a molecular weight of 420.60 g/mol, XLogP of 4.93, 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-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11304713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).