2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide

C12H13BrN4O — CID 79721607

IUPAC2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H13BrN4O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyZSHQLTZZLYKUFM-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.69
Rot. Bonds3

About 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide

2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 79721607) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID79721607
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCn1ccnc1CNC(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H13BrN4O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,14H2,1H3,(H,16,18)
InChIKeyZSHQLTZZLYKUFM-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'}

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Related Compounds

2,4-diamino-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63296114
4-amino-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 81242142
2-amino-3-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 110451079
4-fluoro-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113304577
2-amino-4-bromo-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 79723692
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
4-bromo-2-methoxy-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 78988023
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
2-amino-4-bromo-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 79721449
2-amino-4-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
CID 79722571
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63237643

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 79721607) is 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is ZSHQLTZZLYKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17-5-4-15-11(17)7-16-12(18)9-3-2-8(13)6-10(9)14/h2-6H,7,14H2,1H3,(H,16,18).
What are the key properties of 2-amino-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide?
2-amino-4-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-4-bromo-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 79721607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).