tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide

C22H33FIN5O2 — CID 111994440

IUPACtert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(NC(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C22H32FN5O2.HI/c1-5-25-20(26-14-16-12-15(13-24)6-11-19(16)23)27-17-7-9-18(10-8-17)28-21(29)30-22(2,3)4;/h6,11-12,17-18H,5,7-10,14H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyFHLUPVIVOYVWNR-UHFFFAOYSA-N
MW545.44 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide

tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide (PubChem CID 111994440) has the molecular formula C22H33FIN5O2 and a molecular weight of 545.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
PubChem CID111994440
Molecular FormulaC22H33FIN5O2
Molecular Weight545.44 g/mol
Exact Mass545.17
IUPAC Nametert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(NC(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C22H32FN5O2.HI/c1-5-25-20(26-14-16-12-15(13-24)6-11-19(16)23)27-17-7-9-18(10-8-17)28-21(29)30-22(2,3)4;/h6,11-12,17-18H,5,7-10,14H2,1-4H3,(H,28,29)(H2,25,26,27);1H
InChIKeyFHLUPVIVOYVWNR-UHFFFAOYSA-N
XLogP4.21
TPSA98.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111998462
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-ethylsulfanylcyclopentyl)guanidine
CID 111998463
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111992523
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-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 111996581
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111996336
tert-butyl N-[1-[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111994495
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide (CID 111994440) is tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CCC(NC(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?
The InChIKey is FHLUPVIVOYVWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5O2.HI/c1-5-25-20(26-14-16-12-15(13-24)6-11-19(16)23)27-17-7-9-18(10-8-17)28-21(29)30-22(2,3)4;/h6,11-12,17-18H,5,7-10,14H2,1-4H3,(H,28,29)(H2,25,26,27);1H.
What are the key properties of tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide?
tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide has a molecular weight of 545.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide is sourced from PubChem (CID 111994440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).