2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

C31H42N6 — CID 44573277

IUPAC2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCCn1c(CC)nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIInChI=1S/C31H42N6/c1-7-16-37-22(3)26(32-28(37)8-2)21-35-17-19-36(20-18-35)27-11-9-10-25-29(27)34-30(33-25)23-12-14-24(15-13-23)31(4,5)6/h9-15H,7-8,16-21H2,1-6H3,(H,33,34)
InChIKeyPZFYXPMBXBOOFR-UHFFFAOYSA-N
MW498.72 g/mol
LogP6.33
Rot. Bonds7

About 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole

2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 44573277) has the molecular formula C31H42N6 and a molecular weight of 498.72 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID44573277
Molecular FormulaC31H42N6
Molecular Weight498.72 g/mol
Exact Mass498.35
IUPAC Name2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
SMILESCCCn1c(CC)nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIInChI=1S/C31H42N6/c1-7-16-37-22(3)26(32-28(37)8-2)21-35-17-19-36(20-18-35)27-11-9-10-25-29(27)34-30(33-25)23-12-14-24(15-13-23)31(4,5)6/h9-15H,7-8,16-21H2,1-6H3,(H,33,34)
InChIKeyPZFYXPMBXBOOFR-UHFFFAOYSA-N
XLogP6.33
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.33
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-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole (CID 44573277) is 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is CCCn1c(CC)nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is PZFYXPMBXBOOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6/c1-7-16-37-22(3)26(32-28(37)8-2)21-35-17-19-36(20-18-35)27-11-9-10-25-29(27)34-30(33-25)23-12-14-24(15-13-23)31(4,5)6/h9-15H,7-8,16-21H2,1-6H3,(H,33,34).
What are the key properties of 2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-tert-butylphenyl)-4-[4-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 498.72 g/mol, XLogP of 6.33, 7 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-[(2-ethyl-5-methyl-1-propylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 44573277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).