[1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H45N5O4 — CID 67481798

About [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 67481798) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 67481798
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CNC(=O)C1CCN(Cc2ccc(C(=O)NCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c(C)c2)CC1
• InChI: InChI=1S/C36H45N5O4/c1-26-24-27(25-41-19-14-29(15-20-41)34(42)37-2)12-13-31(26)35(43)38-18-23-40-21-16-30(17-22-40)45-36(44)39-33-11-7-6-10-32(33)28-8-4-3-5-9-28/h3-13,24,29-30H,14-23,25H2,1-2H3,(H,37,42)(H,38,43)(H,39,44)
• InChIKey: SKGPEFPRXKZXSR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 67481798) is [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CNC(=O)C1CCN(Cc2ccc(C(=O)NCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c(C)c2)CC1.

What is the InChIKey of [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is SKGPEFPRXKZXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-26-24-27(25-41-19-14-29(15-20-41)34(42)37-2)12-13-31(26)35(43)38-18-23-40-21-16-30(17-22-40)45-36(44)39-33-11-7-6-10-32(33)28-8-4-3-5-9-28/h3-13,24,29-30H,14-23,25H2,1-2H3,(H,37,42)(H,38,43)(H,39,44).

What are the key properties of [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 611.79 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-methyl-4-[[4-(methylcarbamoyl)piperidin-1-yl]methyl]benzoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 67481798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).