2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide

C13H18BrN3O — CID 113255665

IUPAC2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cccnc2Br)CC1
InChIInChI=1S/C13H18BrN3O/c1-17-7-4-10(5-8-17)9-16-13(18)11-3-2-6-15-12(11)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,18)
InChIKeyZJCRYGIPTCCYST-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.92
Rot. Bonds3

About 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide

2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide (PubChem CID 113255665) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
PubChem CID113255665
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide
SMILESCN1CCC(CNC(=O)c2cccnc2Br)CC1
InChIInChI=1S/C13H18BrN3O/c1-17-7-4-10(5-8-17)9-16-13(18)11-3-2-6-15-12(11)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,18)
InChIKeyZJCRYGIPTCCYST-UHFFFAOYSA-N
XLogP1.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 62181266
5-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 47080623
4-bromo-2-fluoro-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 51093597
2-bromo-N-[2-(4-methylcyclohexyl)ethyl]pyridine-3-carboxamide
CID 114036166
3-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridine-2-carboxamide
CID 134434405
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
3-fluoro-2-(methylamino)-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62661754
3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-2-carboxamide
CID 107519431
2-methoxy-N-[[5-[(1-methylpiperidin-4-yl)methyl]pyrazin-2-yl]methyl]pyridine-3-carboxamide
CID 110117389
2-bromo-N-(3-pyrrolidin-1-ylpropyl)pyridine-3-carboxamide
CID 103753970
2-hydroxy-N-[(1-methylpiperidin-4-yl)methyl]-3-nitrobenzamide
CID 103800178
3-fluoro-2-hydrazinyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 62661827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide (CID 113255665) is 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide is CN1CCC(CNC(=O)c2cccnc2Br)CC1.
What is the InChIKey of 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide?
The InChIKey is ZJCRYGIPTCCYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-17-7-4-10(5-8-17)9-16-13(18)11-3-2-6-15-12(11)14/h2-3,6,10H,4-5,7-9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide?
2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide has a molecular weight of 312.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1-methylpiperidin-4-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 113255665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).