ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C18H27FN4O2 — CID 111330082

IUPACethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(F)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H27FN4O2/c1-3-20-17(21-13-14-5-7-15(19)8-6-14)22-16-9-11-23(12-10-16)18(24)25-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyKTRNXSWFDUHTEO-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111330082) has the molecular formula C18H27FN4O2 and a molecular weight of 350.44 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111330082
Molecular FormulaC18H27FN4O2
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Nameethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1ccc(F)cc1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H27FN4O2/c1-3-20-17(21-13-14-5-7-15(19)8-6-14)22-16-9-11-23(12-10-16)18(24)25-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyKTRNXSWFDUHTEO-UHFFFAOYSA-N
XLogP2.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-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-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
ethyl 4-[[N-ethyl-N'-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328953
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
ethyl 4-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328047
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328397
ethyl 4-[[N-ethyl-N'-(naphthalen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327607
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111330082) is ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1ccc(F)cc1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is KTRNXSWFDUHTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2/c1-3-20-17(21-13-14-5-7-15(19)8-6-14)22-16-9-11-23(12-10-16)18(24)25-4-2/h5-8,16H,3-4,9-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111330082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).