N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide

C30H38N2O5 — CID 5081476

About N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide

N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide (PubChem CID 5081476) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
• PubChem CID: 5081476
• Molecular Formula: C30H38N2O5
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide
• SMILES: O=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)NC(Cc2ccccc2)CO1
• InChI: InChI=1S/C30H38N2O5/c33-19-18-32(22-25-14-8-5-9-15-25)28(34)21-26-16-10-2-1-3-11-17-29(35)37-23-27(31-30(26)36)20-24-12-6-4-7-13-24/h2,4-10,12-15,26-27,33H,1,3,11,16-23H2,(H,31,36)
• InChIKey: DESPKANTNOIPHU-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?

The IUPAC name of N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide (CID 5081476) is N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide.

What is the SMILES notation for N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?

The canonical SMILES for N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide is O=C1CCCCC=CCC(CC(=O)N(CCO)Cc2ccccc2)C(=O)NC(Cc2ccccc2)CO1.

What is the InChIKey of N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?

The InChIKey is DESPKANTNOIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c33-19-18-32(22-25-14-8-5-9-15-25)28(34)21-26-16-10-2-1-3-11-17-29(35)37-23-27(31-30(26)36)20-24-12-6-4-7-13-24/h2,4-10,12-15,26-27,33H,1,3,11,16-23H2,(H,31,36).

What are the key properties of N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide?

N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 506.64 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(3-benzyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 5081476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).