4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde

C15H21N3O2 — CID 108995956

IUPAC4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
SMILESCc1ccc(NCC(=O)N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-12-3-4-14(13(2)9-12)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyJJDUENRNVXMWHA-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.02
Rot. Bonds4

About 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde

4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108995956) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
PubChem CID108995956
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
SMILESCc1ccc(NCC(=O)N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C15H21N3O2/c1-12-3-4-14(13(2)9-12)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3
InChIKeyJJDUENRNVXMWHA-UHFFFAOYSA-N
XLogP1.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
1-(4-acetylpiperazin-1-yl)-2-(2-bromo-4-methylanilino)ethanone
CID 33163268
2-(2-fluoro-4-methylanilino)-1-piperidin-1-ylethanone
CID 28826126
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
3-(2,4-dimethylanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027051
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
2-(2-bromo-5-methylanilino)-1-pyrrolidin-1-ylethanone
CID 82713605
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
3-(2,4-dimethylanilino)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109029979

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde (CID 108995956) is 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde is Cc1ccc(NCC(=O)N2CCN(C=O)CC2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is JJDUENRNVXMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-12-3-4-14(13(2)9-12)16-10-15(20)18-7-5-17(11-19)6-8-18/h3-4,9,11,16H,5-8,10H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde?
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 275.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108995956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).