1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate

C38H47ClN6O4 — CID 157372810

About 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate

1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate (PubChem CID 157372810) has the molecular formula C38H47ClN6O4 and a molecular weight of 687.29 g/mol. Its IUPAC name is 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate.

Molecular Properties

• Compound Name: 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate
• PubChem CID: 157372810
• Molecular Formula: C38H47ClN6O4
• Molecular Weight: 687.29 g/mol
• Exact Mass: 686.33
• IUPAC Name: 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate
• SMILES: COC(=O)Cc1ccc(Cl)nc1.COC(=O)Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1.c1ccc(CN2CCNCC2)cc1
• InChI: InChI=1S/C19H23N3O2.C11H16N2.C8H8ClNO2/c1-24-19(23)13-17-7-8-18(20-14-17)22-11-9-21(10-12-22)15-16-5-3-2-4-6-16;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-12-8(11)4-6-2-3-7(9)10-5-6/h2-8,14H,9-13,15H2,1H3;1-5,12H,6-10H2;2-3,5H,4H2,1H3
• InChIKey: BJYSKQRPLRSZQB-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.29
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate?

The IUPAC name of 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate (CID 157372810) is 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate.

What is the SMILES notation for 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate?

The canonical SMILES for 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate is COC(=O)Cc1ccc(Cl)nc1.COC(=O)Cc1ccc(N2CCN(Cc3ccccc3)CC2)nc1.c1ccc(CN2CCNCC2)cc1.

What is the InChIKey of 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate?

The InChIKey is BJYSKQRPLRSZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C11H16N2.C8H8ClNO2/c1-24-19(23)13-17-7-8-18(20-14-17)22-11-9-21(10-12-22)15-16-5-3-2-4-6-16;1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;1-12-8(11)4-6-2-3-7(9)10-5-6/h2-8,14H,9-13,15H2,1H3;1-5,12H,6-10H2;2-3,5H,4H2,1H3.

What are the key properties of 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate?

1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate has a molecular weight of 687.29 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpiperazine;methyl 2-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]acetate;methyl 2-(6-chloro-3-pyridinyl)acetate is sourced from PubChem (CID 157372810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).