4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride

C20H28Cl2N2O2 — CID 87660144

IUPAC4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride
SMILESCl.O=CCC(C(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)20(25)19(10-15-24)23-13-11-22(12-14-23)18-4-2-1-3-5-18;/h6-9,15,18-19H,1-5,10-14H2;1H
InChIKeyJHHZFFWFMMBBAA-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.85
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride

4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride (PubChem CID 87660144) has the molecular formula C20H28Cl2N2O2 and a molecular weight of 399.36 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride
PubChem CID87660144
Molecular FormulaC20H28Cl2N2O2
Molecular Weight399.36 g/mol
Exact Mass398.15
IUPAC Name4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride
SMILESCl.O=CCC(C(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)20(25)19(10-15-24)23-13-11-22(12-14-23)18-4-2-1-3-5-18;/h6-9,15,18-19H,1-5,10-14H2;1H
InChIKeyJHHZFFWFMMBBAA-UHFFFAOYSA-N
XLogP3.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.85
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 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride (CID 87660144) is 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride is Cl.O=CCC(C(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride?
The InChIKey is JHHZFFWFMMBBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2.ClH/c21-17-8-6-16(7-9-17)20(25)19(10-15-24)23-13-11-22(12-14-23)18-4-2-1-3-5-18;/h6-9,15,18-19H,1-5,10-14H2;1H.
What are the key properties of 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride?
4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride has a molecular weight of 399.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-cyclohexylpiperazin-1-yl)-4-oxobutanal;hydrochloride is sourced from PubChem (CID 87660144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).