2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

C26H35Cl2N3O3 — CID 91435889

About 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate

2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (PubChem CID 91435889) has the molecular formula C26H35Cl2N3O3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

Molecular Properties

• Compound Name: 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
• PubChem CID: 91435889
• Molecular Formula: C26H35Cl2N3O3
• Molecular Weight: 508.49 g/mol
• Exact Mass: 507.21
• IUPAC Name: 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
• SMILES: CN(CCCl)CCOC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H35Cl2N3O3/c1-29(12-11-27)17-20-34-25(32)21-33-19-18-30-13-15-31(16-14-30)26(22-5-3-2-4-6-22)23-7-9-24(28)10-8-23/h2-10,26H,11-21H2,1H3
• InChIKey: ZHCHKHAOOLHABW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 45.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The IUPAC name of 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate (CID 91435889) is 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate.

What is the SMILES notation for 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The canonical SMILES for 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is CN(CCCl)CCOC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

The InChIKey is ZHCHKHAOOLHABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O3/c1-29(12-11-27)17-20-34-25(32)21-33-19-18-30-13-15-31(16-14-30)26(22-5-3-2-4-6-22)23-7-9-24(28)10-8-23/h2-10,26H,11-21H2,1H3.

What are the key properties of 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate?

2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate has a molecular weight of 508.49 g/mol, XLogP of 3.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloroethyl(methyl)amino]ethyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate is sourced from PubChem (CID 91435889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).