N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide

C33H47Cl2N3O7 — CID 166690893

About N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide

N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide (PubChem CID 166690893) has the molecular formula C33H47Cl2N3O7 and a molecular weight of 668.66 g/mol. Its IUPAC name is N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide
• PubChem CID: 166690893
• Molecular Formula: C33H47Cl2N3O7
• Molecular Weight: 668.66 g/mol
• Exact Mass: 667.28
• IUPAC Name: N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide
• SMILES: CCc1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1N(COC1OC1COCCOCCOC)C(C)=O
• InChI: InChI=1S/C33H47Cl2N3O7/c1-4-26-10-11-27(43-17-6-5-12-36-13-15-37(16-14-36)29-9-7-8-28(34)32(29)35)22-30(26)38(25(2)39)24-44-33-31(45-33)23-42-21-20-41-19-18-40-3/h7-11,22,31,33H,4-6,12-21,23-24H2,1-3H3
• InChIKey: AAMWYBVLCIAUHG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 85.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.66
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide?

The IUPAC name of N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide (CID 166690893) is N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide.

What is the SMILES notation for N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide?

The canonical SMILES for N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide is CCc1ccc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1N(COC1OC1COCCOCCOC)C(C)=O.

What is the InChIKey of N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide?

The InChIKey is AAMWYBVLCIAUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47Cl2N3O7/c1-4-26-10-11-27(43-17-6-5-12-36-13-15-37(16-14-36)29-9-7-8-28(34)32(29)35)22-30(26)38(25(2)39)24-44-33-31(45-33)23-42-21-20-41-19-18-40-3/h7-11,22,31,33H,4-6,12-21,23-24H2,1-3H3.

What are the key properties of N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide?

N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide has a molecular weight of 668.66 g/mol, XLogP of 5.27, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-ethylphenyl]-N-[[3-[2-(2-methoxyethoxy)ethoxymethyl]oxiran-2-yl]oxymethyl]acetamide is sourced from PubChem (CID 166690893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).