4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole

C30H40N6 — CID 44573112

IUPAC4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole
SMILESCCCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIInChI=1S/C30H40N6/c1-6-7-11-27-31-24(20-34(27)5)21-35-16-18-36(19-17-35)26-10-8-9-25-28(26)33-29(32-25)22-12-14-23(15-13-22)30(2,3)4/h8-10,12-15,20H,6-7,11,16-19,21H2,1-5H3,(H,32,33)
InChIKeyMRHGJGGFRGCDPE-UHFFFAOYSA-N
MW484.69 g/mol
LogP5.93
Rot. Bonds7

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

4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole (PubChem CID 44573112) has the molecular formula C30H40N6 and a molecular weight of 484.69 g/mol. Its IUPAC name is 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole
PubChem CID44573112
Molecular FormulaC30H40N6
Molecular Weight484.69 g/mol
Exact Mass484.33
IUPAC Name4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole
SMILESCCCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C
InChIInChI=1S/C30H40N6/c1-6-7-11-27-31-24(20-34(27)5)21-35-16-18-36(19-17-35)26-10-8-9-25-28(26)33-29(32-25)22-12-14-23(15-13-22)30(2,3)4/h8-10,12-15,20H,6-7,11,16-19,21H2,1-5H3,(H,32,33)
InChIKeyMRHGJGGFRGCDPE-UHFFFAOYSA-N
XLogP5.93
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.69
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The IUPAC name of 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole (CID 44573112) is 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole.
What is the SMILES notation for 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The canonical SMILES for 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole is CCCCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)cn1C.
What is the InChIKey of 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
The InChIKey is MRHGJGGFRGCDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6/c1-6-7-11-27-31-24(20-34(27)5)21-35-16-18-36(19-17-35)26-10-8-9-25-28(26)33-29(32-25)22-12-14-23(15-13-22)30(2,3)4/h8-10,12-15,20H,6-7,11,16-19,21H2,1-5H3,(H,32,33).
What are the key properties of 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole?
4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole has a molecular weight of 484.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-butyl-1-methylimidazol-4-yl)methyl]piperazin-1-yl]-2-(4-tert-butylphenyl)-1H-benzimidazole is sourced from PubChem (CID 44573112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).