2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide

C12H12BrN3O — CID 63679875

IUPAC2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CBr)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C12H12BrN3O/c13-7-12(17)15-11-3-1-2-10(6-11)8-16-5-4-14-9-16/h1-6,9H,7-8H2,(H,15,17)
InChIKeyMMYCMPQSNAGCPS-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.26
Rot. Bonds4

About 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide

2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide (PubChem CID 63679875) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
PubChem CID63679875
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CBr)Nc1cccc(Cn2ccnc2)c1
InChIInChI=1S/C12H12BrN3O/c13-7-12(17)15-11-3-1-2-10(6-11)8-16-5-4-14-9-16/h1-6,9H,7-8H2,(H,15,17)
InChIKeyMMYCMPQSNAGCPS-UHFFFAOYSA-N
XLogP2.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287273
2-(2,4-dichlorophenyl)-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 32557297
3-(cyclopropylamino)-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 60866364
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 43696854
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]butanediamide
CID 60846611
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]-2-methylbutanamide
CID 79797789
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 43698229
(1R)-2,2-dichloro-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methylcyclopropane-1-carboxamide
CID 32557435
N-[3-(imidazol-1-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 78982569
N-[3-(imidazol-1-ylmethyl)phenyl]-2-phenylmethoxypropanamide
CID 47028953
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 39030386
4-amino-N-[3-(imidazol-1-ylmethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79208915

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide (CID 63679875) is 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide is O=C(CBr)Nc1cccc(Cn2ccnc2)c1.
What is the InChIKey of 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is MMYCMPQSNAGCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-7-12(17)15-11-3-1-2-10(6-11)8-16-5-4-14-9-16/h1-6,9H,7-8H2,(H,15,17).
What are the key properties of 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide?
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 294.15 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 63679875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).