N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide

C13H14BrN3O — CID 113340016

IUPACN-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCC(NC(=O)c1cn(C)cn1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O/c1-9(10-3-5-11(14)6-4-10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18)
InChIKeyRMHXVRIFVFNFNE-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.67
Rot. Bonds3

About N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide

N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide (PubChem CID 113340016) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
PubChem CID113340016
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCC(NC(=O)c1cn(C)cn1)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O/c1-9(10-3-5-11(14)6-4-10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18)
InChIKeyRMHXVRIFVFNFNE-UHFFFAOYSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloropentan-2-yl)-1-methylimidazole-4-carboxamide
CID 107975233
N-[1-(4-bromophenyl)ethyl]-6-oxo-1H-pyrazine-3-carboxamide
CID 61066772
5-bromo-N-[1-(4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 62954039
(2R)-2-[(1-methylimidazole-4-carbonyl)amino]-2-phenylacetic acid
CID 107971318
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63529150
N-(4-hydroxy-3-methylbutan-2-yl)-1-methylimidazole-4-carboxamide
CID 103860562
1-(2-aminoethyl)-N-[1-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 107497612
1-methyl-N-[1-(5-sulfamoylthiophen-2-yl)ethyl]imidazole-4-carboxamide
CID 107972860
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81360148
4-methyl-2-[(1-methylimidazole-4-carbonyl)amino]pentanoic acid
CID 107971121
N-[1-(4-bromophenyl)ethyl]-4-(ethylamino)pyridine-2-carboxamide
CID 62173589
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide (CID 113340016) is N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide is CC(NC(=O)c1cn(C)cn1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The InChIKey is RMHXVRIFVFNFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(10-3-5-11(14)6-4-10)16-13(18)12-7-17(2)8-15-12/h3-9H,1-2H3,(H,16,18).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide?
N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 113340016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).