1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone

C18H20ClN3O2 — CID 52943881

IUPAC1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cc(Cl)ccn2)CC1
InChIInChI=1S/C18H20ClN3O2/c19-16-6-7-20-17(12-16)21-8-10-22(11-9-21)18(23)14-24-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyWAABMYGFDUQYHB-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 52943881) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone
PubChem CID52943881
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CCN(c2cc(Cl)ccn2)CC1
InChIInChI=1S/C18H20ClN3O2/c19-16-6-7-20-17(12-16)21-8-10-22(11-9-21)18(23)14-24-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyWAABMYGFDUQYHB-UHFFFAOYSA-N
XLogP2.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone (CID 52943881) is 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(c2cc(Cl)ccn2)CC1.
What is the InChIKey of 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is WAABMYGFDUQYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c19-16-6-7-20-17(12-16)21-8-10-22(11-9-21)18(23)14-24-13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone?
1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 345.83 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 52943881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).