ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H22FN5O2 — CID 111821529

IUPACethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C17H22FN5O2/c1-2-25-17(24)23-7-5-14(6-8-23)22-16(20)21-11-13-9-12(10-19)3-4-15(13)18/h3-4,9,14H,2,5-8,11H2,1H3,(H3,20,21,22)
InChIKeyYWLVBMFFOYNEMI-UHFFFAOYSA-N
MW347.39 g/mol
LogP1.72
Rot. Bonds4

About ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111821529) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111821529
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Nameethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/Cc2cc(C#N)ccc2F)CC1
InChIInChI=1S/C17H22FN5O2/c1-2-25-17(24)23-7-5-14(6-8-23)22-16(20)21-11-13-9-12(10-19)3-4-15(13)18/h3-4,9,14H,2,5-8,11H2,1H3,(H3,20,21,22)
InChIKeyYWLVBMFFOYNEMI-UHFFFAOYSA-N
XLogP1.72
TPSA103.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(2,4-dimethylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111051625
ethyl 4-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044997
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N'-[[4-(diethylamino)-3-fluorophenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111804315
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111042043
ethyl 4-[[N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111821529) is ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/Cc2cc(C#N)ccc2F)CC1.
What is the InChIKey of ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is YWLVBMFFOYNEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-2-25-17(24)23-7-5-14(6-8-23)22-16(20)21-11-13-9-12(10-19)3-4-15(13)18/h3-4,9,14H,2,5-8,11H2,1H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111821529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).