2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide

C29H37N7O — CID 68577347

IUPAC2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIInChI=1S/C29H37N7O/c1-20-31-23(18-36(20)19-26(37)30-5)17-34-13-15-35(16-14-34)25-8-6-7-24-27(25)33-28(32-24)21-9-11-22(12-10-21)29(2,3)4/h6-12,18H,13-17,19H2,1-5H3,(H,30,37)(H,32,33)
InChIKeyDFGDUEJYAPNJKV-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.10
Rot. Bonds6

About 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide

2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide (PubChem CID 68577347) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide
PubChem CID68577347
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C
InChIInChI=1S/C29H37N7O/c1-20-31-23(18-36(20)19-26(37)30-5)17-34-13-15-35(16-14-34)25-8-6-7-24-27(25)33-28(32-24)21-9-11-22(12-10-21)29(2,3)4/h6-12,18H,13-17,19H2,1-5H3,(H,30,37)(H,32,33)
InChIKeyDFGDUEJYAPNJKV-UHFFFAOYSA-N
XLogP4.10
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-pyridin-4-ylacetamide
CID 11555911
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-(cyclopropylmethyl)acetamide
CID 68577330
6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]pyridine-2-carboxamide
CID 68577276
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-3-methylpentanamide
CID 69395454
2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 11634096
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-[(4-methylphenyl)methyl]pyridin-2-one
CID 68577479
2-(4-tert-butylphenyl)-4-[4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]-1H-benzimidazole
CID 44573507
2-(4-tert-butylphenyl)-4-[4-(1H-pyrrol-2-ylmethyl)piperazin-1-yl]-1H-benzimidazole
CID 44573509
2-(4-tert-butylphenyl)-4-[4-[(1,5-dimethylimidazol-4-yl)methyl]piperazin-1-yl]-1H-benzimidazole
CID 68577969
4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-N-ethyl-N-methylpyrimidin-2-amine
CID 68577729
5-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 68579121
2-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-6-nitroaniline
CID 58592700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide (CID 68577347) is 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide is CNC(=O)Cn1cc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)nc1C.
What is the InChIKey of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide?
The InChIKey is DFGDUEJYAPNJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-20-31-23(18-36(20)19-26(37)30-5)17-34-13-15-35(16-14-34)25-8-6-7-24-27(25)33-28(32-24)21-9-11-22(12-10-21)29(2,3)4/h6-12,18H,13-17,19H2,1-5H3,(H,30,37)(H,32,33).
What are the key properties of 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide?
2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide has a molecular weight of 499.66 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]-2-methylimidazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 68577347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).