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

C29H38N6 — CID 44573275

IUPAC2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC
InChIInChI=1S/C29H38N6/c1-6-26-30-23(20-34(26)7-2)19-33-15-17-35(18-16-33)25-10-8-9-24-27(25)32-28(31-24)21-11-13-22(14-12-21)29(3,4)5/h8-14,20H,6-7,15-19H2,1-5H3,(H,31,32)
InChIKeyPNJCRMDEBZXVND-UHFFFAOYSA-N
MW470.67 g/mol
LogP5.63
Rot. Bonds6

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

2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573275) has the molecular formula C29H38N6 and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573275
Molecular FormulaC29H38N6
Molecular Weight470.67 g/mol
Exact Mass470.32
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC
InChIInChI=1S/C29H38N6/c1-6-26-30-23(20-34(26)7-2)19-33-15-17-35(18-16-33)25-10-8-9-24-27(25)32-28(31-24)21-11-13-22(14-12-21)29(3,4)5/h8-14,20H,6-7,15-19H2,1-5H3,(H,31,32)
InChIKeyPNJCRMDEBZXVND-UHFFFAOYSA-N
XLogP5.63
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 55.63
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-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573275) is 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1CC.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is PNJCRMDEBZXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6/c1-6-26-30-23(20-34(26)7-2)19-33-15-17-35(18-16-33)25-10-8-9-24-27(25)32-28(31-24)21-11-13-22(14-12-21)29(3,4)5/h8-14,20H,6-7,15-19H2,1-5H3,(H,31,32).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 470.67 g/mol, XLogP of 5.63, 6 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-[(1,2-diethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).