tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C20H29FN6O2 — CID 111887357

IUPACtert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H29FN6O2/c1-20(2,3)29-19(28)25-9-5-8-24-18(22-4)26-13-15-6-7-17(16(21)12-15)27-11-10-23-14-27/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,25,28)(H2,22,24,26)
InChIKeyASTMFIWQUVUFDL-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887357) has the molecular formula C20H29FN6O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887357
Molecular FormulaC20H29FN6O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Nametert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(-n2ccnc2)c(F)c1
InChIInChI=1S/C20H29FN6O2/c1-20(2,3)29-19(28)25-9-5-8-24-18(22-4)26-13-15-6-7-17(16(21)12-15)27-11-10-23-14-27/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,25,28)(H2,22,24,26)
InChIKeyASTMFIWQUVUFDL-UHFFFAOYSA-N
XLogP2.59
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886393
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
tert-butyl N-[3-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886392
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
tert-butyl N-[3-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887483
tert-butyl N-[2-[[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884201
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650976
tert-butyl N-[2-[[N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884924
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416442
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111887357) is tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1ccc(-n2ccnc2)c(F)c1.
What is the InChIKey of tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is ASTMFIWQUVUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O2/c1-20(2,3)29-19(28)25-9-5-8-24-18(22-4)26-13-15-6-7-17(16(21)12-15)27-11-10-23-14-27/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,25,28)(H2,22,24,26).
What are the key properties of tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 404.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).