1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine

C16H18ClN3O — CID 72549929

IUPAC1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine
SMILESClc1cccc(OCc2cnccc2N2CCNCC2)c1
InChIInChI=1S/C16H18ClN3O/c17-14-2-1-3-15(10-14)21-12-13-11-19-5-4-16(13)20-8-6-18-7-9-20/h1-5,10-11,18H,6-9,12H2
InChIKeyMXFYSIONDIBVKF-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.72
Rot. Bonds4

About 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine

1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine (PubChem CID 72549929) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine
PubChem CID72549929
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine
SMILESClc1cccc(OCc2cnccc2N2CCNCC2)c1
InChIInChI=1S/C16H18ClN3O/c17-14-2-1-3-15(10-14)21-12-13-11-19-5-4-16(13)20-8-6-18-7-9-20/h1-5,10-11,18H,6-9,12H2
InChIKeyMXFYSIONDIBVKF-UHFFFAOYSA-N
XLogP2.72
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine?
The IUPAC name of 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine (CID 72549929) is 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine.
What is the SMILES notation for 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine?
The canonical SMILES for 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine is Clc1cccc(OCc2cnccc2N2CCNCC2)c1.
What is the InChIKey of 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine?
The InChIKey is MXFYSIONDIBVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-14-2-1-3-15(10-14)21-12-13-11-19-5-4-16(13)20-8-6-18-7-9-20/h1-5,10-11,18H,6-9,12H2.
What are the key properties of 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine?
1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine has a molecular weight of 303.79 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chlorophenoxy)methyl]-4-pyridinyl]piperazine is sourced from PubChem (CID 72549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).