[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C36H46N6O4 — CID 66756290

About [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66756290) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66756290
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: CN(C)C(=O)N1CCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1
• InChI: InChI=1S/C36H46N6O4/c1-39(2)36(45)42-24-22-41(23-25-42)27-28-12-14-30(15-13-28)34(43)26-37-18-21-40-19-16-31(17-20-40)46-35(44)38-33-11-7-6-10-32(33)29-8-4-3-5-9-29/h3-15,31,37H,16-27H2,1-2H3,(H,38,44)
• InChIKey: HCYINKOQJHYFOT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
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-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66756290) is [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

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

The canonical SMILES for [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(C)C(=O)N1CCN(Cc2ccc(C(=O)CNCCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)CC1.

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

The InChIKey is HCYINKOQJHYFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-39(2)36(45)42-24-22-41(23-25-42)27-28-12-14-30(15-13-28)34(43)26-37-18-21-40-19-16-31(17-20-40)46-35(44)38-33-11-7-6-10-32(33)29-8-4-3-5-9-29/h3-15,31,37H,16-27H2,1-2H3,(H,38,44).

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

[1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 626.80 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[[2-[4-[[4-(dimethylcarbamoyl)piperazin-1-yl]methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66756290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).