4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde

C16H23N3O2 — CID 109017841

IUPAC4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCc1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1C
InChIInChI=1S/C16H23N3O2/c1-13-3-4-15(11-14(13)2)17-6-5-16(21)19-9-7-18(12-20)8-10-19/h3-4,11-12,17H,5-10H2,1-2H3
InChIKeyNJXBCAFVBCTKMH-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.41
Rot. Bonds5

About 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017841) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017841
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCc1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1C
InChIInChI=1S/C16H23N3O2/c1-13-3-4-15(11-14(13)2)17-6-5-16(21)19-9-7-18(12-20)8-10-19/h3-4,11-12,17H,5-10H2,1-2H3
InChIKeyNJXBCAFVBCTKMH-UHFFFAOYSA-N
XLogP1.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.41
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-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
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-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[3-(3-chloroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017859
4-[3-(3-methoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017872
4-[3-(3,4,5-trimethoxyanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017916
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110767542
4-[5-(3,4-dimethylanilino)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186977

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017841) is 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde is Cc1ccc(NCCC(=O)N2CCN(C=O)CC2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is NJXBCAFVBCTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13-3-4-15(11-14(13)2)17-6-5-16(21)19-9-7-18(12-20)8-10-19/h3-4,11-12,17H,5-10H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 289.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).