bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate

C42H54N8O7 — CID 70358450

About bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate

bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate (PubChem CID 70358450) has the molecular formula C42H54N8O7 and a molecular weight of 782.94 g/mol. Its IUPAC name is bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate.

Molecular Properties

• Compound Name: bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
• PubChem CID: 70358450
• Molecular Formula: C42H54N8O7
• Molecular Weight: 782.94 g/mol
• Exact Mass: 782.41
• IUPAC Name: bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
• SMILES: CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(C)o2)CC1.CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(C)o2)CC1.O
• InChI: InChI=1S/2C21H26N4O3.H2O/c2*1-3-27-21(26)24-12-10-16(11-13-24)22-20-23-18-6-4-5-7-19(18)25(20)14-17-9-8-15(2)28-17;/h2*4-9,16H,3,10-14H2,1-2H3,(H,22,23);1H2
• InChIKey: SCKNWMRLZOFQCL-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 176.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.94
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate?

The IUPAC name of bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate (CID 70358450) is bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate.

What is the SMILES notation for bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate?

The canonical SMILES for bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate is CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(C)o2)CC1.CCOC(=O)N1CCC(Nc2nc3ccccc3n2Cc2ccc(C)o2)CC1.O.

What is the InChIKey of bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate?

The InChIKey is SCKNWMRLZOFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H26N4O3.H2O/c2*1-3-27-21(26)24-12-10-16(11-13-24)22-20-23-18-6-4-5-7-19(18)25(20)14-17-9-8-15(2)28-17;/h2*4-9,16H,3,10-14H2,1-2H3,(H,22,23);1H2.

What are the key properties of bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate?

bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate has a molecular weight of 782.94 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate is sourced from PubChem (CID 70358450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).