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

C17H27FN4O2 — CID 111877935

IUPACtert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(F)c1
InChIInChI=1S/C17H27FN4O2/c1-17(2,3)24-16(23)22(5)10-9-20-15(19-4)21-12-13-7-6-8-14(18)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyFULHVTLMOOBXHZ-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.36
Rot. Bonds5

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

tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111877935) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111877935
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Nametert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESC/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(F)c1
InChIInChI=1S/C17H27FN4O2/c1-17(2,3)24-16(23)22(5)10-9-20-15(19-4)21-12-13-7-6-8-14(18)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,19,20,21)
InChIKeyFULHVTLMOOBXHZ-UHFFFAOYSA-N
XLogP2.36
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.36
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'}

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Related Compounds

tert-butyl N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111250006
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
tert-butyl N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111903415
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
1-[7-(dimethylamino)heptyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111877444
tert-butyl N-[2-[[N-[[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883881
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877735
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
tert-butyl N-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111394726
tert-butyl N-[2-[(4-fluorophenyl)methylcarbamoylamino]ethyl]-N-methylcarbamate
CID 51134937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111877935) is tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is C/N=C(\NCCN(C)C(=O)OC(C)(C)C)NCc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is FULHVTLMOOBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-17(2,3)24-16(23)22(5)10-9-20-15(19-4)21-12-13-7-6-8-14(18)11-13/h6-8,11H,9-10,12H2,1-5H3,(H2,19,20,21).
What are the key properties of tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 338.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111877935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).