N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide

C13H14BrN3O — CID 3974623

IUPACN-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide
SMILESCCC(=O)Nc1ncc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3O/c1-3-12(18)16-13-15-8-11(17(13)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyBNOUSXAPZYBDJU-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.20
Rot. Bonds3

About N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide

N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide (PubChem CID 3974623) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide
PubChem CID3974623
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide
SMILESCCC(=O)Nc1ncc(-c2ccc(Br)cc2)n1C
InChIInChI=1S/C13H14BrN3O/c1-3-12(18)16-13-15-8-11(17(13)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,18)
InChIKeyBNOUSXAPZYBDJU-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide?
The IUPAC name of N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide (CID 3974623) is N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide is CCC(=O)Nc1ncc(-c2ccc(Br)cc2)n1C.
What is the InChIKey of N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide?
The InChIKey is BNOUSXAPZYBDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-3-12(18)16-13-15-8-11(17(13)2)9-4-6-10(14)7-5-9/h4-8H,3H2,1-2H3,(H,15,16,18).
What are the key properties of N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide?
N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide has a molecular weight of 308.18 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1-methylimidazol-2-yl]propanamide is sourced from PubChem (CID 3974623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).