2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate

C28H34N6O2 — CID 142260721

About 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate

2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate (PubChem CID 142260721) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
• PubChem CID: 142260721
• Molecular Formula: C28H34N6O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.27
• IUPAC Name: 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate
• SMILES: CCC(C)(C)OC(=O)n1c(CN(CCn2ccnc2)C2CCCc3cccnc32)nc2ccccc21
• InChI: InChI=1S/C28H34N6O2/c1-4-28(2,3)36-27(35)34-23-12-6-5-11-22(23)31-25(34)19-33(18-17-32-16-15-29-20-32)24-13-7-9-21-10-8-14-30-26(21)24/h5-6,8,10-12,14-16,20,24H,4,7,9,13,17-19H2,1-3H3
• InChIKey: AMCJOKMNMUUEDU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 78.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The IUPAC name of 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate (CID 142260721) is 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate.

What is the SMILES notation for 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The canonical SMILES for 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate is CCC(C)(C)OC(=O)n1c(CN(CCn2ccnc2)C2CCCc3cccnc32)nc2ccccc21.

What is the InChIKey of 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

The InChIKey is AMCJOKMNMUUEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-4-28(2,3)36-27(35)34-23-12-6-5-11-22(23)31-25(34)19-33(18-17-32-16-15-29-20-32)24-13-7-9-21-10-8-14-30-26(21)24/h5-6,8,10-12,14-16,20,24H,4,7,9,13,17-19H2,1-3H3.

What are the key properties of 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate?

2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate has a molecular weight of 486.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbutan-2-yl 2-[[2-imidazol-1-ylethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 142260721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).