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

C18H24FN5O2 — CID 111993763

IUPACmethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C18H24FN5O2/c1-3-21-17(22-12-14-10-13(11-20)4-5-16(14)19)23-15-6-8-24(9-7-15)18(25)26-2/h4-5,10,15H,3,6-9,12H2,1-2H3,(H2,21,22,23)
InChIKeyRYVNWPGNHSTYLX-UHFFFAOYSA-N
MW361.42 g/mol
LogP1.98
Rot. Bonds4

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

methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111993763) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111993763
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Namemethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCN(C(=O)OC)CC1
InChIInChI=1S/C18H24FN5O2/c1-3-21-17(22-12-14-10-13(11-20)4-5-16(14)19)23-15-6-8-24(9-7-15)18(25)26-2/h4-5,10,15H,3,6-9,12H2,1-2H3,(H2,21,22,23)
InChIKeyRYVNWPGNHSTYLX-UHFFFAOYSA-N
XLogP1.98
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.98
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

2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
ethyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111821529
tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 111994440
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 111996580
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111998462
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(3-methoxyphenyl)piperidin-3-yl]guanidine;hydroiodide
CID 111996080
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2-cyanophenyl)piperidin-3-yl]-3-ethylguanidine
CID 111996305

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111993763) is methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCN(C(=O)OC)CC1.
What is the InChIKey of methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is RYVNWPGNHSTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-3-21-17(22-12-14-10-13(11-20)4-5-16(14)19)23-15-6-8-24(9-7-15)18(25)26-2/h4-5,10,15H,3,6-9,12H2,1-2H3,(H2,21,22,23).
What are the key properties of methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate?
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 361.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111993763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).