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

C26H32N6 — CID 11604354

IUPAC2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1ncc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)[nH]1
InChIInChI=1S/C26H32N6/c1-18-27-16-21(28-18)17-31-12-14-32(15-13-31)23-7-5-6-22-24(23)30-25(29-22)19-8-10-20(11-9-19)26(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyYZHWAWRQSQQTQX-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.88
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11604354) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11604354
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCc1ncc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)[nH]1
InChIInChI=1S/C26H32N6/c1-18-27-16-21(28-18)17-31-12-14-32(15-13-31)23-7-5-6-22-24(23)30-25(29-22)19-8-10-20(11-9-19)26(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyYZHWAWRQSQQTQX-UHFFFAOYSA-N
XLogP4.88
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 11604354) is 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cc1ncc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)[nH]1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is YZHWAWRQSQQTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6/c1-18-27-16-21(28-18)17-31-12-14-32(15-13-31)23-7-5-6-22-24(23)30-25(29-22)19-8-10-20(11-9-19)26(2,3)4/h5-11,16H,12-15,17H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(2-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11604354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).