[1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C38H43N5O5 — CID 11996146

About [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11996146) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11996146
• Molecular Formula: C38H43N5O5
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.33
• IUPAC Name: [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(C(=O)NCCNCc2ccccc2O)c1
• InChI: InChI=1S/C38H43N5O5/c1-42(37(46)30-14-9-13-29(26-30)36(45)40-21-20-39-27-31-12-5-8-17-35(31)44)24-25-43-22-18-32(19-23-43)48-38(47)41-34-16-7-6-15-33(34)28-10-3-2-4-11-28/h2-17,26,32,39,44H,18-25,27H2,1H3,(H,40,45)(H,41,47)
• InChIKey: LGIPKDGZISPJKD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11996146) is [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(C(=O)NCCNCc2ccccc2O)c1.

What is the InChIKey of [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is LGIPKDGZISPJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N5O5/c1-42(37(46)30-14-9-13-29(26-30)36(45)40-21-20-39-27-31-12-5-8-17-35(31)44)24-25-43-22-18-32(19-23-43)48-38(47)41-34-16-7-6-15-33(34)28-10-3-2-4-11-28/h2-17,26,32,39,44H,18-25,27H2,1H3,(H,40,45)(H,41,47).

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

[1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 649.79 g/mol, XLogP of 5.36, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[2-[(2-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11996146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).