1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate

C13H14BrN3O2 — CID 78057666

IUPAC1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
SMILESCC(OC(=O)Nc1c(Br)ncn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)15-8-17(12)2/h3-9H,1-2H3,(H,16,18)
InChIKeyPLFRIWGWYWXPJO-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.49
Rot. Bonds3

About 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate

1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate (PubChem CID 78057666) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate.

Molecular Properties

Compound Name1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
PubChem CID78057666
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
SMILESCC(OC(=O)Nc1c(Br)ncn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)15-8-17(12)2/h3-9H,1-2H3,(H,16,18)
InChIKeyPLFRIWGWYWXPJO-UHFFFAOYSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-phenylethyl N-[1-(4-bromophenyl)-4-(trifluoromethyl)pyrazol-5-yl]carbamate
CID 90427469
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
CID 71265555
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
CID 78057685
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate?
The IUPAC name of 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate (CID 78057666) is 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate.
What is the SMILES notation for 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate?
The canonical SMILES for 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate is CC(OC(=O)Nc1c(Br)ncn1C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate?
The InChIKey is PLFRIWGWYWXPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)15-8-17(12)2/h3-9H,1-2H3,(H,16,18).
What are the key properties of 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate?
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate has a molecular weight of 324.18 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate is sourced from PubChem (CID 78057666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).