tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

C20H33FIN3O2 — CID 111829866

IUPACtert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC(C)(C)C)NCc1ccccc1F.I
InChIInChI=1S/C20H32FN3O2.HI/c1-20(2,3)26-18(25)13-7-5-6-10-14-23-19(22-4)24-15-16-11-8-9-12-17(16)21;/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyYOCHDBXRFCDRDY-UHFFFAOYSA-N
MW493.41 g/mol
LogP4.40
Rot. Bonds9

About tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide

tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111829866) has the molecular formula C20H33FIN3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111829866
Molecular FormulaC20H33FIN3O2
Molecular Weight493.41 g/mol
Exact Mass493.16
IUPAC Nametert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESC/N=C(\NCCCCCCC(=O)OC(C)(C)C)NCc1ccccc1F.I
InChIInChI=1S/C20H32FN3O2.HI/c1-20(2,3)26-18(25)13-7-5-6-10-14-23-19(22-4)24-15-16-11-8-9-12-17(16)21;/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H2,22,23,24);1H
InChIKeyYOCHDBXRFCDRDY-UHFFFAOYSA-N
XLogP4.40
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111465865
tert-butyl N-[3-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111361096
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
propan-2-yl 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111264555
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
tert-butyl N-[3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
CID 111783622
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111829866) is tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is C/N=C(\NCCCCCCC(=O)OC(C)(C)C)NCc1ccccc1F.I.
What is the InChIKey of tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is YOCHDBXRFCDRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2.HI/c1-20(2,3)26-18(25)13-7-5-6-10-14-23-19(22-4)24-15-16-11-8-9-12-17(16)21;/h8-9,11-12H,5-7,10,13-15H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide?
tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 493.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111829866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).