tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate

C15H21BrFN3O3 — CID 144651749

IUPACtert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)NC(CO)c1cc(Br)ccc1F
InChIInChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)20-13(18-4)19-12(8-21)10-7-9(16)5-6-11(10)17/h5-7,12,21H,8H2,1-4H3,(H2,18,19,20,22)
InChIKeyHBIBHOATLGKBTG-UHFFFAOYSA-N
MW390.25 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate

tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate (PubChem CID 144651749) has the molecular formula C15H21BrFN3O3 and a molecular weight of 390.25 g/mol. Its IUPAC name is tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate
PubChem CID144651749
Molecular FormulaC15H21BrFN3O3
Molecular Weight390.25 g/mol
Exact Mass389.08
IUPAC Nametert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)NC(CO)c1cc(Br)ccc1F
InChIInChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)20-13(18-4)19-12(8-21)10-7-9(16)5-6-11(10)17/h5-7,12,21H,8H2,1-4H3,(H2,18,19,20,22)
InChIKeyHBIBHOATLGKBTG-UHFFFAOYSA-N
XLogP2.72
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]butyl]carbamate
CID 107251064
tert-butyl N-[(1R)-1-(2-bromophenyl)-2-hydroxyethyl]carbamate
CID 151826390
tert-butyl N-[(1S)-1-(2-chloro-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 125497690
tert-butyl N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamate
CID 118054562
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-ynyl]carbamate
CID 162386642
3-[(1R)-3-methoxy-1-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]propyl]benzoic acid
CID 170266614
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate (CID 144651749) is tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate is C/N=C(\NC(=O)OC(C)(C)C)NC(CO)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate?
The InChIKey is HBIBHOATLGKBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3O3/c1-15(2,3)23-14(22)20-13(18-4)19-12(8-21)10-7-9(16)5-6-11(10)17/h5-7,12,21H,8H2,1-4H3,(H2,18,19,20,22).
What are the key properties of tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate?
tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate has a molecular weight of 390.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[1-(5-bromo-2-fluorophenyl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]carbamate is sourced from PubChem (CID 144651749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).