methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C29H30N4O5 — CID 144739321

About methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 144739321) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 144739321
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCCC1C(=O)Nc1ccc(-c2ccc(NC=O)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O5/c1-38-29(37)32-26(22-7-3-2-4-8-22)28(36)33-18-6-5-9-25(33)27(35)31-24-16-12-21(13-17-24)20-10-14-23(15-11-20)30-19-34/h2-4,7-8,10-17,19,25-26H,5-6,9,18H2,1H3,(H,30,34)(H,31,35)(H,32,37)
• InChIKey: VLFOPLJVLWELRX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 144739321) is methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCCC1C(=O)Nc1ccc(-c2ccc(NC=O)cc2)cc1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VLFOPLJVLWELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-38-29(37)32-26(22-7-3-2-4-8-22)28(36)33-18-6-5-9-25(33)27(35)31-24-16-12-21(13-17-24)20-10-14-23(15-11-20)30-19-34/h2-4,7-8,10-17,19,25-26H,5-6,9,18H2,1H3,(H,30,34)(H,31,35)(H,32,37).

What are the key properties of methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 514.58 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 144739321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).