4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde

C20H28N4O3 — CID 108944716

IUPAC4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(C(=O)CC(=O)N3CCN(C=O)CC3)CC2)c1C
InChIInChI=1S/C20H28N4O3/c1-16-4-3-5-18(17(16)2)22-10-12-24(13-11-22)20(27)14-19(26)23-8-6-21(15-25)7-9-23/h3-5,15H,6-14H2,1-2H3
InChIKeyJICSMIYSSCXQJA-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.64
Rot. Bonds4

About 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde

4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde (PubChem CID 108944716) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
PubChem CID108944716
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(C(=O)CC(=O)N3CCN(C=O)CC3)CC2)c1C
InChIInChI=1S/C20H28N4O3/c1-16-4-3-5-18(17(16)2)22-10-12-24(13-11-22)20(27)14-19(26)23-8-6-21(15-25)7-9-23/h3-5,15H,6-14H2,1-2H3
InChIKeyJICSMIYSSCXQJA-UHFFFAOYSA-N
XLogP0.64
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]piperazine-1-carbaldehyde
CID 108995753
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-ethyl-3-oxo-N-phenylpropanamide
CID 108950576
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(3-methoxypropylamino)ethanone
CID 108994088
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde (CID 108944716) is 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde is Cc1cccc(N2CCN(C(=O)CC(=O)N3CCN(C=O)CC3)CC2)c1C.
What is the InChIKey of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The InChIKey is JICSMIYSSCXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-16-4-3-5-18(17(16)2)22-10-12-24(13-11-22)20(27)14-19(26)23-8-6-21(15-25)7-9-23/h3-5,15H,6-14H2,1-2H3.
What are the key properties of 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde has a molecular weight of 372.47 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108944716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).