3-bromo-N-(3-imidazol-1-ylpropyl)benzamide

C13H14BrN3O — CID 4221180

IUPAC3-bromo-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c14-12-4-1-3-11(9-12)13(18)16-5-2-7-17-8-6-15-10-17/h1,3-4,6,8-10H,2,5,7H2,(H,16,18)
InChIKeyXZCCNNHZNYRVBP-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.47
Rot. Bonds5

About 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide

3-bromo-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 4221180) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID4221180
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-bromo-N-(3-imidazol-1-ylpropyl)benzamide
SMILESO=C(NCCCn1ccnc1)c1cccc(Br)c1
InChIInChI=1S/C13H14BrN3O/c14-12-4-1-3-11(9-12)13(18)16-5-2-7-17-8-6-15-10-17/h1,3-4,6,8-10H,2,5,7H2,(H,16,18)
InChIKeyXZCCNNHZNYRVBP-UHFFFAOYSA-N
XLogP2.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide (CID 4221180) is 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide is O=C(NCCCn1ccnc1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is XZCCNNHZNYRVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-12-4-1-3-11(9-12)13(18)16-5-2-7-17-8-6-15-10-17/h1,3-4,6,8-10H,2,5,7H2,(H,16,18).
What are the key properties of 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide?
3-bromo-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 4221180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).