ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate

C18H28N4O3 — CID 111163475

IUPACethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H28N4O3/c1-3-19-17(20-10-15-25-16-8-6-5-7-9-16)21-11-13-22(14-12-21)18(23)24-4-2/h5-9H,3-4,10-15H2,1-2H3,(H,19,20)
InChIKeyJWQPYHKRYONPLG-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.80
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163475) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163475
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nameethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCOc1ccccc1)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H28N4O3/c1-3-19-17(20-10-15-25-16-8-6-5-7-9-16)21-11-13-22(14-12-21)18(23)24-4-2/h5-9H,3-4,10-15H2,1-2H3,(H,19,20)
InChIKeyJWQPYHKRYONPLG-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]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

methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
N-ethyl-N'-(2-phenoxyethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219578
4-acetyl-N'-[2-(4-chlorophenoxy)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110962823
ethyl 4-[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111162898
ethyl 4-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163977
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163216
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[N'-[2-(2,6-difluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164474
N-[3-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110963758
ethyl 4-(N'-butyl-N-ethylcarbamimidoyl)piperazine-1-carboxylate;hydroiodide
CID 111163768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate (CID 111163475) is ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCOc1ccccc1)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is JWQPYHKRYONPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-19-17(20-10-15-25-16-8-6-5-7-9-16)21-11-13-22(14-12-21)18(23)24-4-2/h5-9H,3-4,10-15H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).