ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate

C20H27N3O2 — CID 131854405

IUPACethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCn2c(C)ccc2-c2ccccc2)CC1
InChIInChI=1S/C20H27N3O2/c1-3-25-20(24)22-14-11-21(12-15-22)13-16-23-17(2)9-10-19(23)18-7-5-4-6-8-18/h4-10H,3,11-16H2,1-2H3
InChIKeyZVUKODIAMNQLKO-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.24
Rot. Bonds5

About ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate

ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate (PubChem CID 131854405) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
PubChem CID131854405
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nameethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCn2c(C)ccc2-c2ccccc2)CC1
InChIInChI=1S/C20H27N3O2/c1-3-25-20(24)22-14-11-21(12-15-22)13-16-23-17(2)9-10-19(23)18-7-5-4-6-8-18/h4-10H,3,11-16H2,1-2H3
InChIKeyZVUKODIAMNQLKO-UHFFFAOYSA-N
XLogP3.24
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Analyze ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate 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

ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-(3-methyl-3-phenylbutyl)piperazine-1-carboxylate
CID 14649429
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-(2-hydroxy-2-phenylethyl)piperazine-1-carboxylate
CID 3269514
ethyl 4-[(2S)-2-hydroxy-2-phenylethyl]piperazine-1-carboxylate
CID 2106477
ethyl 4-[3-[benzyl(ethyl)amino]-3-oxopropyl]piperazine-1-carboxylate
CID 109022893
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679
ethyl 4-[1-(2-fluorophenyl)-2-methyl-5-phenylpyrrole-3-carbonyl]piperazine-1-carboxylate
CID 42665692
ethyl 4-tritylpiperazine-1-carboxylate
CID 147686070
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate (CID 131854405) is ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCn2c(C)ccc2-c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is ZVUKODIAMNQLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-3-25-20(24)22-14-11-21(12-15-22)13-16-23-17(2)9-10-19(23)18-7-5-4-6-8-18/h4-10H,3,11-16H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 341.46 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 131854405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).