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

C26H32N6 — CID 11626096

IUPAC2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1
InChIInChI=1S/C26H32N6/c1-26(2,3)20-10-8-19(9-11-20)25-28-22-6-5-7-23(24(22)29-25)32-14-12-31(13-15-32)17-21-16-30(4)18-27-21/h5-11,16,18H,12-15,17H2,1-4H3,(H,28,29)
InChIKeyPECLKWGUHAWPOK-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.58
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11626096) has the molecular formula C26H32N6 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11626096
Molecular FormulaC26H32N6
Molecular Weight428.58 g/mol
Exact Mass428.27
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1
InChIInChI=1S/C26H32N6/c1-26(2,3)20-10-8-19(9-11-20)25-28-22-6-5-7-23(24(22)29-25)32-14-12-31(13-15-32)17-21-16-30(4)18-27-21/h5-11,16,18H,12-15,17H2,1-4H3,(H,28,29)
InChIKeyPECLKWGUHAWPOK-UHFFFAOYSA-N
XLogP4.58
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 11626096) is 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is Cn1cnc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is PECLKWGUHAWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6/c1-26(2,3)20-10-8-19(9-11-20)25-28-22-6-5-7-23(24(22)29-25)32-14-12-31(13-15-32)17-21-16-30(4)18-27-21/h5-11,16,18H,12-15,17H2,1-4H3,(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 428.58 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-[(1-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).