tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

C20H36F2N6O2 — CID 109412718

IUPACtert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36F2N6O2/c1-8-23-18(25-13-16-24-10-12-28(16)17(21)22)27(7)11-9-15(14(2)3)26-19(29)30-20(4,5)6/h10,12,14-15,17H,8-9,11,13H2,1-7H3,(H,23,25)(H,26,29)
InChIKeyBLCFGBJPEZULDL-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.61
Rot. Bonds9

About tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate

tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (PubChem CID 109412718) has the molecular formula C20H36F2N6O2 and a molecular weight of 430.54 g/mol. Its IUPAC name is tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
PubChem CID109412718
Molecular FormulaC20H36F2N6O2
Molecular Weight430.54 g/mol
Exact Mass430.29
IUPAC Nametert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C20H36F2N6O2/c1-8-23-18(25-13-16-24-10-12-28(16)17(21)22)27(7)11-9-15(14(2)3)26-19(29)30-20(4,5)6/h10,12,14-15,17H,8-9,11,13H2,1-7H3,(H,23,25)(H,26,29)
InChIKeyBLCFGBJPEZULDL-UHFFFAOYSA-N
XLogP3.61
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[[N-ethyl-N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412702
tert-butyl N-[1-[[N-ethyl-N'-(2-imidazol-1-ylethyl)carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109413188
tert-butyl N-[1-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412999
tert-butyl N-[1-[[N-ethyl-N'-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412175
tert-butyl N-[1-[[N-ethyl-N'-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412447
tert-butyl N-[1-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413184
tert-butyl N-[1-[[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412353
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-[[1-(2-methylpropyl)imidazol-2-yl]methyl]carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412261
tert-butyl N-[1-[[N'-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109413171
tert-butyl N-[1-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412881
tert-butyl N-[1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729058
tert-butyl N-[1-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate;hydroiodide
CID 109412871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate (CID 109412718) is tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is CCN/C(=N\Cc1nccn1C(F)F)N(C)CCC(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
The InChIKey is BLCFGBJPEZULDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2N6O2/c1-8-23-18(25-13-16-24-10-12-28(16)17(21)22)27(7)11-9-15(14(2)3)26-19(29)30-20(4,5)6/h10,12,14-15,17H,8-9,11,13H2,1-7H3,(H,23,25)(H,26,29).
What are the key properties of tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate?
tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate has a molecular weight of 430.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 109412718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).