2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide

C12H13BrN4O — CID 110451079

IUPAC2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(Br)c1N
InChIInChI=1S/C12H13BrN4O/c1-17-6-5-15-10(17)7-16-12(18)8-3-2-4-9(13)11(8)14/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyPLCDULYDJRFDRR-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.69
Rot. Bonds3

About 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide

2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 110451079) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID110451079
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1cccc(Br)c1N
InChIInChI=1S/C12H13BrN4O/c1-17-6-5-15-10(17)7-16-12(18)8-3-2-4-9(13)11(8)14/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyPLCDULYDJRFDRR-UHFFFAOYSA-N
XLogP1.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
N-[(1-methylimidazol-2-yl)methyl]naphthalene-1-carboxamide
CID 110440177
2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63237643
2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 79721607
4-amino-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81242142
2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296114
2-(dimethylamino)-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110475162
N-[(1-methylimidazol-2-yl)methyl]-2-(propan-2-ylamino)benzamide
CID 63293605
2-amino-6-methoxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 81420117
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
5-bromo-N-[(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 63236222
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 110451079) is 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1cccc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is PLCDULYDJRFDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17-6-5-15-10(17)7-16-12(18)8-3-2-4-9(13)11(8)14/h2-6H,7,14H2,1H3,(H,16,18).
What are the key properties of 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 110451079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).