1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone

C22H22ClN3O — CID 59140011

IUPAC1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(Cc2cc3ccccc3nc2Cl)CC1
InChIInChI=1S/C22H22ClN3O/c23-22-19(15-18-8-4-5-9-20(18)24-22)16-25-10-12-26(13-11-25)21(27)14-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2
InChIKeyOQRYBIIVUVSRJI-UHFFFAOYSA-N
MW379.89 g/mol
LogP3.78
Rot. Bonds4

About 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone

1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone (PubChem CID 59140011) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
PubChem CID59140011
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCN(Cc2cc3ccccc3nc2Cl)CC1
InChIInChI=1S/C22H22ClN3O/c23-22-19(15-18-8-4-5-9-20(18)24-22)16-25-10-12-26(13-11-25)21(27)14-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2
InChIKeyOQRYBIIVUVSRJI-UHFFFAOYSA-N
XLogP3.78
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 53.78
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-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone (CID 59140011) is 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCN(Cc2cc3ccccc3nc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is OQRYBIIVUVSRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c23-22-19(15-18-8-4-5-9-20(18)24-22)16-25-10-12-26(13-11-25)21(27)14-17-6-2-1-3-7-17/h1-9,15H,10-14,16H2.
What are the key properties of 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone?
1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 379.89 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloroquinolin-3-yl)methyl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 59140011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).