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

C38H43N5O5 — CID 11996296

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

[1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11996296) has the molecular formula C38H43N5O5 and a molecular weight of 649.79 g/mol. Its IUPAC name is [1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 11996296
• Molecular Formula: C38H43N5O5
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.33
• IUPAC Name: [1-[2-[[3-[2-[(3-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)NCCNCc2cccc(O)c2)c1
• InChI: InChI=1S/C38H43N5O5/c1-42(37(46)31-13-8-12-30(26-31)36(45)40-20-19-39-27-28-9-7-14-32(44)25-28)23-24-43-21-17-33(18-22-43)48-38(47)41-35-16-6-5-15-34(35)29-10-3-2-4-11-29/h2-16,25-26,33,39,44H,17-24,27H2,1H3,(H,40,45)(H,41,47)
• InChIKey: BCCKLJRLHPBNHO-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11996296) is [1-[2-[[3-[2-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[3-[2-[(3-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)NCCNCc2cccc(O)c2)c1.

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

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

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

[1-[2-[[3-[2-[(3-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-[(3-hydroxyphenyl)methylamino]ethylcarbamoyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11996296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).