6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide

C14H21BrN2O — CID 66462341

IUPAC6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide
SMILESCCCCN(C(=O)c1ccc(Br)nc1)C(C)CC
InChIInChI=1S/C14H21BrN2O/c1-4-6-9-17(11(3)5-2)14(18)12-7-8-13(15)16-10-12/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBGNUEUVJRDQBMP-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.88
Rot. Bonds6

About 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide

6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide (PubChem CID 66462341) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide
PubChem CID66462341
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide
SMILESCCCCN(C(=O)c1ccc(Br)nc1)C(C)CC
InChIInChI=1S/C14H21BrN2O/c1-4-6-9-17(11(3)5-2)14(18)12-7-8-13(15)16-10-12/h7-8,10-11H,4-6,9H2,1-3H3
InChIKeyBGNUEUVJRDQBMP-UHFFFAOYSA-N
XLogP3.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide (CID 66462341) is 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide is CCCCN(C(=O)c1ccc(Br)nc1)C(C)CC.
What is the InChIKey of 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide?
The InChIKey is BGNUEUVJRDQBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-6-9-17(11(3)5-2)14(18)12-7-8-13(15)16-10-12/h7-8,10-11H,4-6,9H2,1-3H3.
What are the key properties of 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide?
6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide has a molecular weight of 313.24 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-butan-2-yl-N-butylpyridine-3-carboxamide is sourced from PubChem (CID 66462341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).