6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole

C20H24ClN5 — CID 67400597

IUPAC6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(N3CCN(c4ccncc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C20H24ClN5/c1-20(2,3)14-4-5-16-17(12-14)24-19(23-16)26-10-8-25(9-11-26)18-6-7-22-13-15(18)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyOYUKINVSPSMAFZ-UHFFFAOYSA-N
MW369.90 g/mol
LogP4.24
Rot. Bonds2

About 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole

6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole (PubChem CID 67400597) has the molecular formula C20H24ClN5 and a molecular weight of 369.90 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole
PubChem CID67400597
Molecular FormulaC20H24ClN5
Molecular Weight369.90 g/mol
Exact Mass369.17
IUPAC Name6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(N3CCN(c4ccncc4Cl)CC3)[nH]c2c1
InChIInChI=1S/C20H24ClN5/c1-20(2,3)14-4-5-16-17(12-14)24-19(23-16)26-10-8-25(9-11-26)18-6-7-22-13-15(18)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,24)
InChIKeyOYUKINVSPSMAFZ-UHFFFAOYSA-N
XLogP4.24
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole (CID 67400597) is 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole is CC(C)(C)c1ccc2nc(N3CCN(c4ccncc4Cl)CC3)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole?
The InChIKey is OYUKINVSPSMAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5/c1-20(2,3)14-4-5-16-17(12-14)24-19(23-16)26-10-8-25(9-11-26)18-6-7-22-13-15(18)21/h4-7,12-13H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole?
6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole has a molecular weight of 369.90 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 67400597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).