3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide

C39H47N5O5 — CID 54014353

About 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide

3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide (PubChem CID 54014353) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
• PubChem CID: 54014353
• Molecular Formula: C39H47N5O5
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.36
• IUPAC Name: 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C)o3)CC2)c2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C39H47N5O5/c1-27-15-16-32(49-27)26-44-34-14-10-9-13-33(34)41-39(44)40-31-18-21-43(22-19-31)20-17-29(28-11-7-6-8-12-28)25-42(2)38(45)30-23-35(46-3)37(48-5)36(24-30)47-4/h6-16,23-24,29,31H,17-22,25-26H2,1-5H3,(H,40,41)
• InChIKey: KUOHLXCDHJQOCO-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide (CID 54014353) is 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide is COc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(C)o3)CC2)c2ccccc2)cc(OC)c1OC.

What is the InChIKey of 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide?

The InChIKey is KUOHLXCDHJQOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N5O5/c1-27-15-16-32(49-27)26-44-34-14-10-9-13-33(34)41-39(44)40-31-18-21-43(22-19-31)20-17-29(28-11-7-6-8-12-28)25-42(2)38(45)30-23-35(46-3)37(48-5)36(24-30)47-4/h6-16,23-24,29,31H,17-22,25-26H2,1-5H3,(H,40,41).

What are the key properties of 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide?

3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide has a molecular weight of 665.84 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide is sourced from PubChem (CID 54014353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).