2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde

C22H23N3O — CID 88583763

IUPAC2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
SMILESO=CCc1cccc(CN2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C22H23N3O/c26-15-10-18-4-3-5-19(16-18)17-24-11-13-25(14-12-24)22-9-8-20-6-1-2-7-21(20)23-22/h1-9,15-16H,10-14,17H2
InChIKeyPYTWSNWFGWDFRD-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.30
Rot. Bonds5

About 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde

2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde (PubChem CID 88583763) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
PubChem CID88583763
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
SMILESO=CCc1cccc(CN2CCN(c3ccc4ccccc4n3)CC2)c1
InChIInChI=1S/C22H23N3O/c26-15-10-18-4-3-5-19(16-18)17-24-11-13-25(14-12-24)22-9-8-20-6-1-2-7-21(20)23-22/h1-9,15-16H,10-14,17H2
InChIKeyPYTWSNWFGWDFRD-UHFFFAOYSA-N
XLogP3.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The IUPAC name of 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde (CID 88583763) is 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The canonical SMILES for 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde is O=CCc1cccc(CN2CCN(c3ccc4ccccc4n3)CC2)c1.
What is the InChIKey of 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
The InChIKey is PYTWSNWFGWDFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c26-15-10-18-4-3-5-19(16-18)17-24-11-13-25(14-12-24)22-9-8-20-6-1-2-7-21(20)23-22/h1-9,15-16H,10-14,17H2.
What are the key properties of 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde?
2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde has a molecular weight of 345.45 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde is sourced from PubChem (CID 88583763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).