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

C26H36N4O — CID 11189343

IUPAC6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H36N4O/c1-19-17-20(25-27-22-9-8-21(26(2,3)4)18-23(22)28-25)7-10-24(19)31-16-6-11-30-14-12-29(5)13-15-30/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,28)
InChIKeyBUXJCSKEQCGFQR-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.85
Rot. Bonds6

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

6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (PubChem CID 11189343) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
PubChem CID11189343
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC Name6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
SMILESCc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1OCCCN1CCN(C)CC1
InChIInChI=1S/C26H36N4O/c1-19-17-20(25-27-22-9-8-21(26(2,3)4)18-23(22)28-25)7-10-24(19)31-16-6-11-30-14-12-29(5)13-15-30/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,28)
InChIKeyBUXJCSKEQCGFQR-UHFFFAOYSA-N
XLogP4.85
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 ≤ 54.85
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-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole (CID 11189343) is 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is Cc1cc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)ccc1OCCCN1CCN(C)CC1.
What is the InChIKey of 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
The InChIKey is BUXJCSKEQCGFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O/c1-19-17-20(25-27-22-9-8-21(26(2,3)4)18-23(22)28-25)7-10-24(19)31-16-6-11-30-14-12-29(5)13-15-30/h7-10,17-18H,6,11-16H2,1-5H3,(H,27,28).
What are the key properties of 6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole has a molecular weight of 420.60 g/mol, XLogP of 4.85, 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-[3-methyl-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 11189343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).