N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide

C12H17BrN2O2 — CID 106244762

IUPACN-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
SMILESCOCC(Br)CCNC(=O)c1ccnc(C)c1
InChIInChI=1S/C12H17BrN2O2/c1-9-7-10(3-5-14-9)12(16)15-6-4-11(13)8-17-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyPIZOSIHAFQFFTO-UHFFFAOYSA-N
MW301.18 g/mol
LogP1.92
Rot. Bonds6

About N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide

N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide (PubChem CID 106244762) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
PubChem CID106244762
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC NameN-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide
SMILESCOCC(Br)CCNC(=O)c1ccnc(C)c1
InChIInChI=1S/C12H17BrN2O2/c1-9-7-10(3-5-14-9)12(16)15-6-4-11(13)8-17-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,15,16)
InChIKeyPIZOSIHAFQFFTO-UHFFFAOYSA-N
XLogP1.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methoxybutyl)-3-methoxy-4-methylbenzamide
CID 106245135
N-(3-bromo-4-methoxybutyl)pyridine-3-carboxamide
CID 106244946
N-(3-bromo-4-methoxybutyl)-3-methoxybenzamide
CID 114163322
N-(3-bromo-4-methoxybutyl)pyrimidine-5-carboxamide
CID 106244827
N-(3-bromo-4-methoxybutyl)-3-(dimethylamino)benzamide
CID 106245278
N-(3-bromo-4-methoxybutyl)-1H-pyrazole-4-carboxamide
CID 106244861
N-(3-bromo-4-methoxybutyl)-3,4,5-trifluorobenzamide
CID 106244860
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
2-chloro-N-(3-hydroxy-4-methoxybutyl)pyridine-4-carboxamide
CID 103877191
N-(3-bromo-4-methoxybutyl)-3-methylfuran-2-carboxamide
CID 106244866
N-(3-bromo-4-methoxybutyl)-1,2-oxazole-3-carboxamide
CID 106245303
N-[2-(ethylamino)ethyl]-2-methylpyridine-4-carboxamide
CID 106753602

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide?
The IUPAC name of N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide (CID 106244762) is N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide?
The canonical SMILES for N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide is COCC(Br)CCNC(=O)c1ccnc(C)c1.
What is the InChIKey of N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide?
The InChIKey is PIZOSIHAFQFFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-9-7-10(3-5-14-9)12(16)15-6-4-11(13)8-17-2/h3,5,7,11H,4,6,8H2,1-2H3,(H,15,16).
What are the key properties of N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide?
N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide has a molecular weight of 301.18 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methoxybutyl)-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 106244762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).