methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate

C26H28ClN3O3 — CID 54333887

About methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate

methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate (PubChem CID 54333887) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate
• PubChem CID: 54333887
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1cccnc1OCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H28ClN3O3/c1-32-26(31)23-8-5-13-28-25(23)33-19-18-29-14-16-30(17-15-29)24(20-6-3-2-4-7-20)21-9-11-22(27)12-10-21/h2-13,24H,14-19H2,1H3
• InChIKey: TUBZFAWXQLQJAP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate?

The IUPAC name of methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate (CID 54333887) is methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate is COC(=O)c1cccnc1OCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.

What is the InChIKey of methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate?

The InChIKey is TUBZFAWXQLQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-32-26(31)23-8-5-13-28-25(23)33-19-18-29-14-16-30(17-15-29)24(20-6-3-2-4-7-20)21-9-11-22(27)12-10-21/h2-13,24H,14-19H2,1H3.

What are the key properties of methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate?

methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]pyridine-3-carboxylate is sourced from PubChem (CID 54333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).