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

C16H21N3O2 — CID 76693816

IUPACtert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-13(14-17-9-10-18-14)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPLYSCHFLMNAYLB-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.22
Rot. Bonds4

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

tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate (PubChem CID 76693816) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
PubChem CID76693816
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nametert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc[nH]1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-13(14-17-9-10-18-14)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPLYSCHFLMNAYLB-UHFFFAOYSA-N
XLogP3.22
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
bis(1H-imidazol-2-yl)methanone;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 22857905
N-[1-(1H-imidazol-2-yl)-2-phenylethyl]-2,2-diphenylacetamide
CID 10452448
tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
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tert-butyl N-[(1S)-1-(5-ethynyl-6-oxo-1H-pyrimidin-2-yl)-2-phenylethyl]carbamate
CID 71580563
tert-butyl N-[1-(1H-benzimidazol-2-yl)-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 77225957
tert-butyl N-[(1S)-2-phenyl-1-(2-phenylpyrimidin-4-yl)ethyl]carbamate
CID 101394448
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)-2-phenylethyl]carbamate
CID 123235761
tert-butyl N-[2-phenyl-1-(9H-pyrido[3,4-b]indol-1-yl)ethyl]carbamate
CID 10091617
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-[1-(1,3,4-oxadiazol-2-yl)-2-phenylethyl]carbamate
CID 122163510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate (CID 76693816) is tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)c1ncc[nH]1.
What is the InChIKey of tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate?
The InChIKey is PLYSCHFLMNAYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)21-15(20)19-13(14-17-9-10-18-14)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate?
tert-butyl N-[1-(1H-imidazol-2-yl)-2-phenylethyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 3.22, 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-(1H-imidazol-2-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 76693816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).