[N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate

C29H38Cl2N4O5 — CID 166691032

About [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate

[N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate (PubChem CID 166691032) has the molecular formula C29H38Cl2N4O5 and a molecular weight of 593.55 g/mol. Its IUPAC name is [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate
• PubChem CID: 166691032
• Molecular Formula: C29H38Cl2N4O5
• Molecular Weight: 593.55 g/mol
• Exact Mass: 592.22
• IUPAC Name: [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate
• SMILES: CC(=O)N(COC(=O)N1CCOCC1)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1C
• InChI: InChI=1S/C29H38Cl2N4O5/c1-22-8-9-24(20-27(22)35(23(2)36)21-40-29(37)34-15-18-38-19-16-34)39-17-4-3-10-32-11-13-33(14-12-32)26-7-5-6-25(30)28(26)31/h5-9,20H,3-4,10-19,21H2,1-2H3
• InChIKey: YGVSAZAPLMLNTL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 74.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate?

The IUPAC name of [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate (CID 166691032) is [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate.

What is the SMILES notation for [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate?

The canonical SMILES for [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate is CC(=O)N(COC(=O)N1CCOCC1)c1cc(OCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1C.

What is the InChIKey of [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate?

The InChIKey is YGVSAZAPLMLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O5/c1-22-8-9-24(20-27(22)35(23(2)36)21-40-29(37)34-15-18-38-19-16-34)39-17-4-3-10-32-11-13-33(14-12-32)26-7-5-6-25(30)28(26)31/h5-9,20H,3-4,10-19,21H2,1-2H3.

What are the key properties of [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate?

[N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate has a molecular weight of 593.55 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N-acetyl-5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-methylanilino]methyl morpholine-4-carboxylate is sourced from PubChem (CID 166691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).