[1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C31H40N4O6 — CID 66755786

About [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66755786) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66755786
• Molecular Formula: C31H40N4O6
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.29
• IUPAC Name: [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CN(CCO)CCO)o2)CC1
• InChI: InChI=1S/C31H40N4O6/c36-20-18-35(19-21-37)23-26-10-11-30(40-26)29(38)22-32-14-17-34-15-12-25(13-16-34)41-31(39)33-28-9-5-4-8-27(28)24-6-2-1-3-7-24/h1-11,25,32,36-37H,12-23H2,(H,33,39)
• InChIKey: AMPVHAWEWONXCR-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 127.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66755786) is [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CN(CCO)CCO)o2)CC1.

What is the InChIKey of [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is AMPVHAWEWONXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c36-20-18-35(19-21-37)23-26-10-11-30(40-26)29(38)22-32-14-17-34-15-12-25(13-16-34)41-31(39)33-28-9-5-4-8-27(28)24-6-2-1-3-7-24/h1-11,25,32,36-37H,12-23H2,(H,33,39).

What are the key properties of [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 564.68 g/mol, XLogP of 3.22, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[5-[[bis(2-hydroxyethyl)amino]methyl]furan-2-yl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66755786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).