1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone

C18H20ClN3O — CID 56658927

IUPAC1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H20ClN3O/c1-14(23)21-9-11-22(12-10-21)18(16-3-2-8-20-13-16)15-4-6-17(19)7-5-15/h2-8,13,18H,9-12H2,1H3
InChIKeyGJKBXMHXMVVKPG-UHFFFAOYSA-N
MW329.83 g/mol
LogP2.99
Rot. Bonds3

About 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone

1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone (PubChem CID 56658927) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone
PubChem CID56658927
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C18H20ClN3O/c1-14(23)21-9-11-22(12-10-21)18(16-3-2-8-20-13-16)15-4-6-17(19)7-5-15/h2-8,13,18H,9-12H2,1H3
InChIKeyGJKBXMHXMVVKPG-UHFFFAOYSA-N
XLogP2.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone (CID 56658927) is 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone?
The InChIKey is GJKBXMHXMVVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-14(23)21-9-11-22(12-10-21)18(16-3-2-8-20-13-16)15-4-6-17(19)7-5-15/h2-8,13,18H,9-12H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone?
1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone has a molecular weight of 329.83 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56658927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).