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

C26H31N5 — CID 44573509

IUPAC2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C26H31N5/c1-26(2,3)20-11-9-19(10-12-20)25-28-22-7-4-8-23(24(22)29-25)31-16-14-30(15-17-31)18-21-6-5-13-27-21/h4-13,27H,14-18H2,1-3H3,(H,28,29)
InChIKeyUUTJGYQGLNPYMO-UHFFFAOYSA-N
MW413.57 g/mol
LogP5.18
Rot. Bonds4

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

2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573509) has the molecular formula C26H31N5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole
PubChem CID44573509
Molecular FormulaC26H31N5
Molecular Weight413.57 g/mol
Exact Mass413.26
IUPAC Name2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C26H31N5/c1-26(2,3)20-11-9-19(10-12-20)25-28-22-7-4-8-23(24(22)29-25)31-16-14-30(15-17-31)18-21-6-5-13-27-21/h4-13,27H,14-18H2,1-3H3,(H,28,29)
InChIKeyUUTJGYQGLNPYMO-UHFFFAOYSA-N
XLogP5.18
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole (CID 44573509) is 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc[nH]5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
The InChIKey is UUTJGYQGLNPYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5/c1-26(2,3)20-11-9-19(10-12-20)25-28-22-7-4-8-23(24(22)29-25)31-16-14-30(15-17-31)18-21-6-5-13-27-21/h4-13,27H,14-18H2,1-3H3,(H,28,29).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole has a molecular weight of 413.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).