4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde

C13H16ClN3O2 — CID 108995977

IUPAC4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3O2/c14-11-1-3-12(4-2-11)15-9-13(19)17-7-5-16(10-18)6-8-17/h1-4,10,15H,5-9H2
InChIKeySZTLNWZJZCGNLF-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.05
Rot. Bonds4

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

4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108995977) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
PubChem CID108995977
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClN3O2/c14-11-1-3-12(4-2-11)15-9-13(19)17-7-5-16(10-18)6-8-17/h1-4,10,15H,5-9H2
InChIKeySZTLNWZJZCGNLF-UHFFFAOYSA-N
XLogP1.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.05
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
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996019
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[2-(2,4-dimethylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995956
N-(4-chlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171494

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde (CID 108995977) is 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CNc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is SZTLNWZJZCGNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c14-11-1-3-12(4-2-11)15-9-13(19)17-7-5-16(10-18)6-8-17/h1-4,10,15H,5-9H2.
What are the key properties of 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde?
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 281.74 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).