1-benzyl-4-(6-chloro-2-pyridinyl)piperazine

C16H18ClN3 — CID 53408270

IUPAC1-benzyl-4-(6-chloro-2-pyridinyl)piperazine
SMILESClc1cccc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H18ClN3/c17-15-7-4-8-16(18-15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyDTLVTCSIZOCIED-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.06
Rot. Bonds3

About 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine

1-benzyl-4-(6-chloro-2-pyridinyl)piperazine (PubChem CID 53408270) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-benzyl-4-(6-chloro-2-pyridinyl)piperazine
PubChem CID53408270
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name1-benzyl-4-(6-chloro-2-pyridinyl)piperazine
SMILESClc1cccc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C16H18ClN3/c17-15-7-4-8-16(18-15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyDTLVTCSIZOCIED-UHFFFAOYSA-N
XLogP3.06
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine?
The IUPAC name of 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine (CID 53408270) is 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine?
The canonical SMILES for 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine is Clc1cccc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine?
The InChIKey is DTLVTCSIZOCIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-15-7-4-8-16(18-15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine?
1-benzyl-4-(6-chloro-2-pyridinyl)piperazine has a molecular weight of 287.79 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(6-chloro-2-pyridinyl)piperazine is sourced from PubChem (CID 53408270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).