2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde

C21H25ClN2O2 — CID 57077889

IUPAC2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde
SMILESO=CCc1ccccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O2/c22-19-6-8-20(9-7-19)24-14-12-23(13-15-24)11-3-17-26-21-5-2-1-4-18(21)10-16-25/h1-2,4-9,16H,3,10-15,17H2
InChIKeyBJHWCLJSVULAAW-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.67
Rot. Bonds8

About 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde

2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde (PubChem CID 57077889) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde
PubChem CID57077889
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde
SMILESO=CCc1ccccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25ClN2O2/c22-19-6-8-20(9-7-19)24-14-12-23(13-15-24)11-3-17-26-21-5-2-1-4-18(21)10-16-25/h1-2,4-9,16H,3,10-15,17H2
InChIKeyBJHWCLJSVULAAW-UHFFFAOYSA-N
XLogP3.67
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propoxy]benzamide
CID 24773437
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
[1-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] formate
CID 141319663
oxalic acid;1-[3-(2-prop-2-enylphenoxy)propyl]azepane
CID 2944028
1-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172
4-[3-[2-(3-morpholin-4-ylpropoxy)phenyl]propyl]morpholine
CID 170869645
1-[3-(2-ethylphenoxy)propyl]piperidin-4-ol
CID 39363366
[(1R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-phenylpropyl] carbamate
CID 68632305
4-[2-[2-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]butoxy]phenyl]ethyl]-7-oxoheptyl]benzoic acid
CID 142049428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde?
The IUPAC name of 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde (CID 57077889) is 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde.
What is the SMILES notation for 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde?
The canonical SMILES for 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde is O=CCc1ccccc1OCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde?
The InChIKey is BJHWCLJSVULAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c22-19-6-8-20(9-7-19)24-14-12-23(13-15-24)11-3-17-26-21-5-2-1-4-18(21)10-16-25/h1-2,4-9,16H,3,10-15,17H2.
What are the key properties of 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde?
2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde has a molecular weight of 372.90 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propoxy]phenyl]acetaldehyde is sourced from PubChem (CID 57077889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).