tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate

C16H20BrN3O2 — CID 77201552

IUPACtert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyLEANYUUOOIOAPL-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 77201552) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
PubChem CID77201552
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Nametert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc(Br)[nH]1
InChIInChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyLEANYUUOOIOAPL-UHFFFAOYSA-N
XLogP3.98
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
CID 142696255
tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 76693816
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
CID 68893984
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
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tert-butyl N-[(1S)-1-[5-chloro-3-(chloromethyl)-2-pyridinyl]-2-phenylethyl]carbamate
CID 121290621
methyl 5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]pyridine-3-carboxylate
CID 122650663
tert-butyl N-[(2S)-1-oxo-1-[[(1S)-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)-2-phenylethyl]amino]propan-2-yl]carbamate
CID 136812081
tert-butyl N-[1-[5-bromo-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]-2-phenylethyl]carbamate
CID 77201543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate (CID 77201552) is tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is LEANYUUOOIOAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-16(2,3)22-15(21)19-12(14-18-10-13(17)20-14)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 366.26 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 77201552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).