4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde

C17H21ClN4O3 — CID 108530906

IUPAC4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C17H21ClN4O3/c18-14-2-1-3-15(12-14)20-8-10-22(11-9-20)17(25)16(24)21-6-4-19(13-23)5-7-21/h1-3,12-13H,4-11H2
InChIKeyJXSHVDVPXYJGOG-UHFFFAOYSA-N
MW364.83 g/mol
LogP0.29
Rot. Bonds2

About 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde

4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde (PubChem CID 108530906) has the molecular formula C17H21ClN4O3 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
PubChem CID108530906
Molecular FormulaC17H21ClN4O3
Molecular Weight364.83 g/mol
Exact Mass364.13
IUPAC Name4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C17H21ClN4O3/c18-14-2-1-3-15(12-14)20-8-10-22(11-9-20)17(25)16(24)21-6-4-19(13-23)5-7-21/h1-3,12-13H,4-11H2
InChIKeyJXSHVDVPXYJGOG-UHFFFAOYSA-N
XLogP0.29
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-oxo-2-(4-phenylpiperazin-1-yl)acetyl]piperazine-1-carbaldehyde
CID 108530923
4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2,6-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108524936
2,2,2-trichloro-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 4196573
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
N-(2-bromophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108531790
N-benzyl-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methyl-2-oxoacetamide
CID 108518852
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde (CID 108530906) is 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde?
The InChIKey is JXSHVDVPXYJGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3/c18-14-2-1-3-15(12-14)20-8-10-22(11-9-20)17(25)16(24)21-6-4-19(13-23)5-7-21/h1-3,12-13H,4-11H2.
What are the key properties of 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde?
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde has a molecular weight of 364.83 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108530906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).