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

C28H36N6 — CID 44573113

IUPAC2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIInChI=1S/C28H36N6/c1-6-33-19-23(29-20(33)2)18-32-14-16-34(17-15-32)25-9-7-8-24-26(25)31-27(30-24)21-10-12-22(13-11-21)28(3,4)5/h7-13,19H,6,14-18H2,1-5H3,(H,30,31)
InChIKeyUMOZMQNTVMNEMK-UHFFFAOYSA-N
MW456.64 g/mol
LogP5.37
Rot. Bonds5

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

2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573113) has the molecular formula C28H36N6 and a molecular weight of 456.64 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573113
Molecular FormulaC28H36N6
Molecular Weight456.64 g/mol
Exact Mass456.30
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIInChI=1S/C28H36N6/c1-6-33-19-23(29-20(33)2)18-32-14-16-34(17-15-32)25-9-7-8-24-26(25)31-27(30-24)21-10-12-22(13-11-21)28(3,4)5/h7-13,19H,6,14-18H2,1-5H3,(H,30,31)
InChIKeyUMOZMQNTVMNEMK-UHFFFAOYSA-N
XLogP5.37
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.37
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-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573113) is 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is CCn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is UMOZMQNTVMNEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6/c1-6-33-19-23(29-20(33)2)18-32-14-16-34(17-15-32)25-9-7-8-24-26(25)31-27(30-24)21-10-12-22(13-11-21)28(3,4)5/h7-13,19H,6,14-18H2,1-5H3,(H,30,31).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(1-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 456.64 g/mol, XLogP of 5.37, 5 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-ethyl-2-methylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).