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

C19H21N3O3 — CID 108996019

IUPAC4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-15-21-10-12-22(13-11-21)19(24)14-20-16-6-8-18(9-7-16)25-17-4-2-1-3-5-17/h1-9,15,20H,10-14H2
InChIKeyOPEAERPPACGYIX-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.19
Rot. Bonds6

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

4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde (PubChem CID 108996019) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
PubChem CID108996019
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)CNc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C19H21N3O3/c23-15-21-10-12-22(13-11-21)19(24)14-20-16-6-8-18(9-7-16)25-17-4-2-1-3-5-17/h1-9,15,20H,10-14H2
InChIKeyOPEAERPPACGYIX-UHFFFAOYSA-N
XLogP2.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(4-phenoxyanilino)acetyl]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

4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
4-[2-(4-chloroanilino)acetyl]piperazine-1-carbaldehyde
CID 108995977
4-[2-(4-methylanilino)acetyl]piperazine-1-carbaldehyde
CID 108995952
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetyl]piperazine-1-carbaldehyde
CID 108996028
methyl 4-(2-anilinoacetyl)piperazine-1-carboxylate
CID 61042223
1-(4-methylpiperazin-1-yl)-2-(4-propan-2-yloxyanilino)ethanone
CID 28969825
N-[2-(4-chloropiperazin-1-yl)-2-oxoethyl]-4-phenoxybenzamide
CID 88975994
4-[2-(3,4,5-trimethoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108996033
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
4-[3-(4-propan-2-ylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017850
ethyl 1-[2-[4-(2-phenoxyethoxy)anilino]acetyl]piperidine-4-carboxylate
CID 54822989

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde (CID 108996019) is 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)CNc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde?
The InChIKey is OPEAERPPACGYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-15-21-10-12-22(13-11-21)19(24)14-20-16-6-8-18(9-7-16)25-17-4-2-1-3-5-17/h1-9,15,20H,10-14H2.
What are the key properties of 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde?
4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde has a molecular weight of 339.40 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-phenoxyanilino)acetyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108996019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).