[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H43N5O5 — CID 45278969

About [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 45278969) has the molecular formula C35H43N5O5 and a molecular weight of 613.76 g/mol. Its IUPAC name is [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 45278969
• Molecular Formula: C35H43N5O5
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.33
• IUPAC Name: [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(NC(=O)CN2CCC(O)CC2)c1
• InChI: InChI=1S/C35H43N5O5/c1-38(34(43)27-10-7-11-28(24-27)36-33(42)25-40-18-14-29(41)15-19-40)22-23-39-20-16-30(17-21-39)45-35(44)37-32-13-6-5-12-31(32)26-8-3-2-4-9-26/h2-13,24,29-30,41H,14-23,25H2,1H3,(H,36,42)(H,37,44)
• InChIKey: SWTLVPBITUMXSS-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 114.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 45278969) is [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cccc(NC(=O)CN2CCC(O)CC2)c1.

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

The InChIKey is SWTLVPBITUMXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5/c1-38(34(43)27-10-7-11-28(24-27)36-33(42)25-40-18-14-29(41)15-19-40)22-23-39-20-16-30(17-21-39)45-35(44)37-32-13-6-5-12-31(32)26-8-3-2-4-9-26/h2-13,24,29-30,41H,14-23,25H2,1H3,(H,36,42)(H,37,44).

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

[1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 613.76 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 45278969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).