2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide

C13H18BrN3O2 — CID 46233404

IUPAC2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cccnc1Br
InChIInChI=1S/C13H18BrN3O2/c14-12-11(3-1-4-15-12)13(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4H,2,5-10H2,(H,16,18)
InChIKeyZMORGFKKKAMCBI-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.30
Rot. Bonds5

About 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide

2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide (PubChem CID 46233404) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
PubChem CID46233404
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1cccnc1Br
InChIInChI=1S/C13H18BrN3O2/c14-12-11(3-1-4-15-12)13(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4H,2,5-10H2,(H,16,18)
InChIKeyZMORGFKKKAMCBI-UHFFFAOYSA-N
XLogP1.30
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide (CID 46233404) is 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide is O=C(NCCCN1CCOCC1)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide?
The InChIKey is ZMORGFKKKAMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c14-12-11(3-1-4-15-12)13(18)16-5-2-6-17-7-9-19-10-8-17/h1,3-4H,2,5-10H2,(H,16,18).
What are the key properties of 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide?
2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 46233404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).