5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde

C17H17ClN2O — CID 114843841

IUPAC5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17ClN2O/c18-15-6-7-17(14(12-15)13-21)20-10-8-19(9-11-20)16-4-2-1-3-5-16/h1-7,12-13H,8-11H2
InChIKeyCTJPWLNKEFEOMB-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.48
Rot. Bonds3

About 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde

5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde (PubChem CID 114843841) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
PubChem CID114843841
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde
SMILESO=Cc1cc(Cl)ccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17ClN2O/c18-15-6-7-17(14(12-15)13-21)20-10-8-19(9-11-20)16-4-2-1-3-5-16/h1-7,12-13H,8-11H2
InChIKeyCTJPWLNKEFEOMB-UHFFFAOYSA-N
XLogP3.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
1-[5-chloro-2-(chloromethyl)phenyl]-4-phenylpiperazine
CID 114846295
5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzaldehyde
CID 114844393
7-chloro-4-(4-phenylpiperazin-1-yl)quinolin-1-ium
CID 7786020
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
5-chloro-2-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 12784714
5-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzaldehyde
CID 114844362
5-chloro-2-(4-ethylazepan-1-yl)benzaldehyde
CID 114844366
5-chloro-2-(4,4-diethylpiperidin-1-yl)benzaldehyde
CID 114844295
5-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzaldehyde
CID 114844443
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chlorobenzaldehyde
CID 114844437
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde (CID 114843841) is 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde is O=Cc1cc(Cl)ccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde?
The InChIKey is CTJPWLNKEFEOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-15-6-7-17(14(12-15)13-21)20-10-8-19(9-11-20)16-4-2-1-3-5-16/h1-7,12-13H,8-11H2.
What are the key properties of 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde?
5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde has a molecular weight of 300.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-phenylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 114843841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).