4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde

C20H31N3O2 — CID 109017912

IUPAC4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
SMILESCC(C)c1cccc(C(C)C)c1NCCC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C20H31N3O2/c1-15(2)17-6-5-7-18(16(3)4)20(17)21-9-8-19(25)23-12-10-22(14-24)11-13-23/h5-7,14-16,21H,8-13H2,1-4H3
InChIKeyNHCSKTLWSLIPMJ-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.04
Rot. Bonds7

About 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde

4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017912) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
PubChem CID109017912
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde
SMILESCC(C)c1cccc(C(C)C)c1NCCC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C20H31N3O2/c1-15(2)17-6-5-7-18(16(3)4)20(17)21-9-8-19(25)23-12-10-22(14-24)11-13-23/h5-7,14-16,21H,8-13H2,1-4H3
InChIKeyNHCSKTLWSLIPMJ-UHFFFAOYSA-N
XLogP3.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,6-di(propan-2-yl)anilino]-1-morpholin-4-ylpropan-1-one
CID 109015777
1-(4-acetylpiperazin-1-yl)-3-(2-methyl-6-propan-2-ylanilino)propan-1-one
CID 109018185
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
N-[2,6-di(propan-2-yl)phenyl]-3-(4-formylpiperazin-1-yl)propanamide
CID 109018076
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-dimethylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017841
4-[3-(2-morpholin-4-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017899
3-(2,6-dichloroanilino)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017345
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
N-butan-2-yl-3-[2,6-di(propan-2-yl)anilino]propanamide
CID 109013041

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde (CID 109017912) is 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde is CC(C)c1cccc(C(C)C)c1NCCC(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde?
The InChIKey is NHCSKTLWSLIPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15(2)17-6-5-7-18(16(3)4)20(17)21-9-8-19(25)23-12-10-22(14-24)11-13-23/h5-7,14-16,21H,8-13H2,1-4H3.
What are the key properties of 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde?
4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde has a molecular weight of 345.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-di(propan-2-yl)anilino]propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).