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

C25H30N6 — CID 11618517

IUPAC2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc[nH]5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C25H30N6/c1-25(2,3)19-9-7-18(8-10-19)24-28-21-5-4-6-22(23(21)29-24)31-13-11-30(12-14-31)16-20-15-26-17-27-20/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKANRBFACLYALQN-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.57
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole (PubChem CID 11618517) has the molecular formula C25H30N6 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole
PubChem CID11618517
Molecular FormulaC25H30N6
Molecular Weight414.56 g/mol
Exact Mass414.25
IUPAC Name2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc[nH]5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C25H30N6/c1-25(2,3)19-9-7-18(8-10-19)24-28-21-5-4-6-22(23(21)29-24)31-13-11-30(12-14-31)16-20-15-26-17-27-20/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyKANRBFACLYALQN-UHFFFAOYSA-N
XLogP4.57
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.57
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-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole (CID 11618517) is 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5cnc[nH]5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The InChIKey is KANRBFACLYALQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6/c1-25(2,3)19-9-7-18(8-10-19)24-28-21-5-4-6-22(23(21)29-24)31-13-11-30(12-14-31)16-20-15-26-17-27-20/h4-10,15,17H,11-14,16H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole has a molecular weight of 414.56 g/mol, XLogP of 4.57, 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-(1H-imidazol-5-ylmethyl)piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11618517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).