3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide

C16H18BrN3O3 — CID 67306472

IUPAC3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
SMILESCOCCCOc1cc(CBr)cc(C(=O)Nc2cnccn2)c1
InChIInChI=1S/C16H18BrN3O3/c1-22-5-2-6-23-14-8-12(10-17)7-13(9-14)16(21)20-15-11-18-3-4-19-15/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,19,20,21)
InChIKeyNNQJKNWUHIYNCA-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.04
Rot. Bonds8

About 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide

3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide (PubChem CID 67306472) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
PubChem CID67306472
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide
SMILESCOCCCOc1cc(CBr)cc(C(=O)Nc2cnccn2)c1
InChIInChI=1S/C16H18BrN3O3/c1-22-5-2-6-23-14-8-12(10-17)7-13(9-14)16(21)20-15-11-18-3-4-19-15/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,19,20,21)
InChIKeyNNQJKNWUHIYNCA-UHFFFAOYSA-N
XLogP3.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The IUPAC name of 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide (CID 67306472) is 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide.
What is the SMILES notation for 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The canonical SMILES for 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide is COCCCOc1cc(CBr)cc(C(=O)Nc2cnccn2)c1.
What is the InChIKey of 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
The InChIKey is NNQJKNWUHIYNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-22-5-2-6-23-14-8-12(10-17)7-13(9-14)16(21)20-15-11-18-3-4-19-15/h3-4,7-9,11H,2,5-6,10H2,1H3,(H,19,20,21).
What are the key properties of 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide?
3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide has a molecular weight of 380.24 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3-methoxypropoxy)-N-pyrazin-2-ylbenzamide is sourced from PubChem (CID 67306472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).