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

C27H38N4O — CID 11373913

IUPAC6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCCN(C)CC1
InChIInChI=1S/C27H38N4O/c1-20(31-15-6-14-30(5)16-17-31)13-18-32-23-10-7-21(8-11-23)26-28-24-12-9-22(27(2,3)4)19-25(24)29-26/h7-12,19-20H,6,13-18H2,1-5H3,(H,28,29)
InChIKeyKSUFJXBPTQYJSC-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.32
Rot. Bonds6

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

6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole (PubChem CID 11373913) has the molecular formula C27H38N4O and a molecular weight of 434.63 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
PubChem CID11373913
Molecular FormulaC27H38N4O
Molecular Weight434.63 g/mol
Exact Mass434.30
IUPAC Name6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole
SMILESCC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCCN(C)CC1
InChIInChI=1S/C27H38N4O/c1-20(31-15-6-14-30(5)16-17-31)13-18-32-23-10-7-21(8-11-23)26-28-24-12-9-22(27(2,3)4)19-25(24)29-26/h7-12,19-20H,6,13-18H2,1-5H3,(H,28,29)
InChIKeyKSUFJXBPTQYJSC-UHFFFAOYSA-N
XLogP5.32
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[4-[3-(4-methylpiperazin-1-yl)butoxy]phenyl]-1H-benzimidazole
CID 11304713
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-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole (CID 11373913) is 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole is CC(CCOc1ccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1)N1CCCN(C)CC1.
What is the InChIKey of 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
The InChIKey is KSUFJXBPTQYJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O/c1-20(31-15-6-14-30(5)16-17-31)13-18-32-23-10-7-21(8-11-23)26-28-24-12-9-22(27(2,3)4)19-25(24)29-26/h7-12,19-20H,6,13-18H2,1-5H3,(H,28,29).
What are the key properties of 6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[4-[3-(4-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole has a molecular weight of 434.63 g/mol, XLogP of 5.32, 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-methyl-1,4-diazepan-1-yl)butoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11373913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).