[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H40N4O4 — CID 68779421

About [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68779421) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 68779421
• Molecular Formula: C36H40N4O4
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.30
• IUPAC Name: [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCc3cccc(O)c3)cc2)CC1
• InChI: InChI=1S/C36H40N4O4/c41-31-10-6-7-28(23-31)25-38-24-27-13-15-30(16-14-27)35(42)26-37-19-22-40-20-17-32(18-21-40)44-36(43)39-34-12-5-4-11-33(34)29-8-2-1-3-9-29/h1-16,23,32,37-38,41H,17-22,24-26H2,(H,39,43)
• InChIKey: NLTBYNOBDHZBEJ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 102.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68779421) is [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNCC(=O)c2ccc(CNCc3cccc(O)c3)cc2)CC1.

What is the InChIKey of [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is NLTBYNOBDHZBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4/c41-31-10-6-7-28(23-31)25-38-24-27-13-15-30(16-14-27)35(42)26-37-19-22-40-20-17-32(18-21-40)44-36(43)39-34-12-5-4-11-33(34)29-8-2-1-3-9-29/h1-16,23,32,37-38,41H,17-22,24-26H2,(H,39,43).

What are the key properties of [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 592.74 g/mol, XLogP of 5.83, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[4-[[(3-hydroxyphenyl)methylamino]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68779421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).