4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde

C15H20BrN3O2 — CID 109017909

IUPAC4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCc1cc(NCCC(=O)N2CCN(C=O)CC2)ccc1Br
InChIInChI=1S/C15H20BrN3O2/c1-12-10-13(2-3-14(12)16)17-5-4-15(21)19-8-6-18(11-20)7-9-19/h2-3,10-11,17H,4-9H2,1H3
InChIKeyVXZKPXHCRHGQGH-UHFFFAOYSA-N
MW354.25 g/mol
LogP1.86
Rot. Bonds5

About 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde

4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017909) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017909
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCc1cc(NCCC(=O)N2CCN(C=O)CC2)ccc1Br
InChIInChI=1S/C15H20BrN3O2/c1-12-10-13(2-3-14(12)16)17-5-4-15(21)19-8-6-18(11-20)7-9-19/h2-3,10-11,17H,4-9H2,1H3
InChIKeyVXZKPXHCRHGQGH-UHFFFAOYSA-N
XLogP1.86
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 51.86
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-(3,4-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-(3-chloro-4-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017865
4-[3-(3-fluoroanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017904
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
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
N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113178156
1-(4-acetylpiperazin-1-yl)-3-(4-bromoanilino)propan-1-one
CID 109018200
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110767542
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
CID 109017912
1-(4-acetylpiperazin-1-yl)-3-(3,5-dimethylanilino)propan-1-one
CID 109018174

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017909) is 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde is Cc1cc(NCCC(=O)N2CCN(C=O)CC2)ccc1Br.
What is the InChIKey of 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is VXZKPXHCRHGQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-12-10-13(2-3-14(12)16)17-5-4-15(21)19-8-6-18(11-20)7-9-19/h2-3,10-11,17H,4-9H2,1H3.
What are the key properties of 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 354.25 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).