(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

C27H28Cl2N4O2 — CID 57403938

About (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone

(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (PubChem CID 57403938) has the molecular formula C27H28Cl2N4O2 and a molecular weight of 511.45 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
• PubChem CID: 57403938
• Molecular Formula: C27H28Cl2N4O2
• Molecular Weight: 511.45 g/mol
• Exact Mass: 510.16
• IUPAC Name: (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone
• SMILES: O=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1
• InChI: InChI=1S/C27H28Cl2N4O2/c28-22-10-8-21(9-11-22)25(24-7-4-12-30-26(24)29)35-23-18-33(19-23)27(34)32-15-13-31(14-16-32)17-20-5-2-1-3-6-20/h1-12,23,25H,13-19H2
• InChIKey: AKEVWYSMNVSIRA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 48.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The IUPAC name of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone (CID 57403938) is (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone.

What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is O=C(N1CCN(Cc2ccccc2)CC1)N1CC(OC(c2ccc(Cl)cc2)c2cccnc2Cl)C1.

What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

The InChIKey is AKEVWYSMNVSIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O2/c28-22-10-8-21(9-11-22)25(24-7-4-12-30-26(24)29)35-23-18-33(19-23)27(34)32-15-13-31(14-16-32)17-20-5-2-1-3-6-20/h1-12,23,25H,13-19H2.

What are the key properties of (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone?

(4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone has a molecular weight of 511.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperazin-1-yl)-[3-[(4-chlorophenyl)-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 57403938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).