tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

C19H32FIN4O2 — CID 111783622

IUPACtert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1F)NCC(C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-14(13-24(6)18(25)26-19(2,3)4)11-22-17(21-5)23-12-15-9-7-8-10-16(15)20;/h7-10,14H,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyYMSWOVWMILZGDD-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 111783622) has the molecular formula C19H32FIN4O2 and a molecular weight of 494.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID111783622
Molecular FormulaC19H32FIN4O2
Molecular Weight494.39 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESC/N=C(/NCc1ccccc1F)NCC(C)CN(C)C(=O)OC(C)(C)C.I
InChIInChI=1S/C19H31FN4O2.HI/c1-14(13-24(6)18(25)26-19(2,3)4)11-22-17(21-5)23-12-15-9-7-8-10-16(15)20;/h7-10,14H,11-13H2,1-6H3,(H2,21,22,23);1H
InChIKeyYMSWOVWMILZGDD-UHFFFAOYSA-N
XLogP3.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.61
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(N-butyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111781295
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111117827
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111829866
tert-butyl N-[3-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779323
tert-butyl N-[3-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 111117828
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111779471
tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111903415
tert-butyl N-[2-[[N'-methyl-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884780
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111265892
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
tert-butyl N-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate
CID 111779263
tert-butyl N-methyl-N-[2-methyl-3-[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]propyl]carbamate;hydroiodide
CID 111117823

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 111783622) is tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is C/N=C(/NCc1ccccc1F)NCC(C)CN(C)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is YMSWOVWMILZGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O2.HI/c1-14(13-24(6)18(25)26-19(2,3)4)11-22-17(21-5)23-12-15-9-7-8-10-16(15)20;/h7-10,14H,11-13H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111783622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).