2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole

C27H32N4O — CID 44573507

IUPAC2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1ccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIInChI=1S/C27H32N4O/c1-19-8-13-22(32-19)18-30-14-16-31(17-15-30)24-7-5-6-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h5-13H,14-18H2,1-4H3,(H,28,29)
InChIKeyXKKURHTXUQVPTG-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.75
Rot. Bonds4

About 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole

2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573507) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573507
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1ccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1
InChIInChI=1S/C27H32N4O/c1-19-8-13-22(32-19)18-30-14-16-31(17-15-30)24-7-5-6-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h5-13H,14-18H2,1-4H3,(H,28,29)
InChIKeyXKKURHTXUQVPTG-UHFFFAOYSA-N
XLogP5.75
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573507) is 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cc1ccc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)o1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is XKKURHTXUQVPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-19-8-13-22(32-19)18-30-14-16-31(17-15-30)24-7-5-6-23-25(24)29-26(28-23)20-9-11-21(12-10-20)27(2,3)4/h5-13H,14-18H2,1-4H3,(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).