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

C17H25N3O2 — CID 109017934

IUPAC4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCCN(CCC(=O)N1CCN(C=O)CC1)c1cccc(C)c1
InChIInChI=1S/C17H25N3O2/c1-3-19(16-6-4-5-15(2)13-16)8-7-17(22)20-11-9-18(14-21)10-12-20/h4-6,13-14H,3,7-12H2,1-2H3
InChIKeyQESOLGVHXUPHDT-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.51
Rot. Bonds6

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

4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde (PubChem CID 109017934) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
PubChem CID109017934
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
SMILESCCN(CCC(=O)N1CCN(C=O)CC1)c1cccc(C)c1
InChIInChI=1S/C17H25N3O2/c1-3-19(16-6-4-5-15(2)13-16)8-7-17(22)20-11-9-18(14-21)10-12-20/h4-6,13-14H,3,7-12H2,1-2H3
InChIKeyQESOLGVHXUPHDT-UHFFFAOYSA-N
XLogP1.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(N-ethyl-3-methylanilino)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

1-(azepan-1-yl)-3-(N-ethylanilino)propan-1-one
CID 109033514
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-ethyl-3-(N-ethylanilino)-N-(3-methylphenyl)propanamide
CID 109036586
N-[2-(dimethylamino)ethyl]-3-(N-ethyl-3-methylanilino)propanamide
CID 109016337
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109004395
N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113132699
3-(N-ethyl-3-methylanilino)propanethioamide
CID 39160770
N-(2,6-difluorophenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147118
3-(N-ethylanilino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030084
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123776
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
2-(N-ethylanilino)ethanol;2-(N-ethyl-3-methylanilino)ethanol
CID 67646691

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde (CID 109017934) is 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde is CCN(CCC(=O)N1CCN(C=O)CC1)c1cccc(C)c1.
What is the InChIKey of 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
The InChIKey is QESOLGVHXUPHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-19(16-6-4-5-15(2)13-16)8-7-17(22)20-11-9-18(14-21)10-12-20/h4-6,13-14H,3,7-12H2,1-2H3.
What are the key properties of 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde?
4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde has a molecular weight of 303.41 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 109017934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).