N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide

C12H17ClN2O2 — CID 106244040

IUPACN-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(C)nc1
InChIInChI=1S/C12H17ClN2O2/c1-9-3-4-10(7-15-9)12(16)14-6-5-11(13)8-17-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyDWIRYJJFTAHBBB-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.76
Rot. Bonds6

About N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide

N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide (PubChem CID 106244040) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide
PubChem CID106244040
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(C)nc1
InChIInChI=1S/C12H17ClN2O2/c1-9-3-4-10(7-15-9)12(16)14-6-5-11(13)8-17-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyDWIRYJJFTAHBBB-UHFFFAOYSA-N
XLogP1.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.76
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-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
N-(3-bromobutyl)-6-methylpyridine-3-carboxamide
CID 114312474
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
CID 106244636
6-methyl-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
CID 62657976
N-(3-hydroxy-4-methoxybutyl)-6-methoxypyridine-3-carboxamide
CID 103877604
N-(4-hydroxy-1-methoxybutan-2-yl)-6-methylpyridine-3-carboxamide
CID 103799620
4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
N-(3-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 43417610
N-(3-chloro-4-methoxybutyl)-2,5-dimethylpyrazole-3-carboxamide
CID 106244510

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide (CID 106244040) is N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide is COCC(Cl)CCNC(=O)c1ccc(C)nc1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide?
The InChIKey is DWIRYJJFTAHBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9-3-4-10(7-15-9)12(16)14-6-5-11(13)8-17-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide?
N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide has a molecular weight of 256.73 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 106244040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).