N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide

C12H17IN2O — CID 107859937

IUPACN-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C12H17IN2O/c1-8(2)11(5-13)15-12(16)10-4-9(3)6-14-7-10/h4,6-8,11H,5H2,1-3H3,(H,15,16)
InChIKeyVBKSHMYKNGCPSH-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.58
Rot. Bonds4

About N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide

N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide (PubChem CID 107859937) has the molecular formula C12H17IN2O and a molecular weight of 332.19 g/mol. Its IUPAC name is N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
PubChem CID107859937
Molecular FormulaC12H17IN2O
Molecular Weight332.19 g/mol
Exact Mass332.04
IUPAC NameN-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
SMILESCc1cncc(C(=O)NC(CI)C(C)C)c1
InChIInChI=1S/C12H17IN2O/c1-8(2)11(5-13)15-12(16)10-4-9(3)6-14-7-10/h4,6-8,11H,5H2,1-3H3,(H,15,16)
InChIKeyVBKSHMYKNGCPSH-UHFFFAOYSA-N
XLogP2.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(1-iodo-3-methylbutan-2-yl)-5-methylbenzamide
CID 107859792
5-methyl-N-[(2S)-4-oxopentan-2-yl]pyridine-3-carboxamide
CID 164641680
N-(1-iodo-3-methylbutan-2-yl)-5-methylfuran-3-carboxamide
CID 107860051
N-but-3-yn-2-yl-5-methylpyridine-3-carboxamide
CID 114390011
5-iodo-N-[(2S)-1-methoxy-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 97327743
N-(1-amino-3-methylbutan-2-yl)-5-bromopyridine-3-carboxamide
CID 65191624
N-(1-bromo-3-methylbutan-2-yl)-5-fluoropyridine-3-carboxamide
CID 104786627
N-hex-1-yn-3-yl-5-methylpyridine-3-carboxamide
CID 103529100
5-bromo-N-(1-iodo-3-methylbutan-2-yl)thiophene-3-carboxamide
CID 107966482
N-(1-iodo-3-methylbutan-2-yl)-3-methyl-1,2-oxazole-5-carboxamide
CID 107859861
N-[(2S)-4-hydroxy-1-methylsulfanylbutan-2-yl]-5-methylpyridine-3-carboxamide
CID 97247851
N-(1-hydroxy-3-methylbutan-2-yl)pyrimidine-5-carboxamide
CID 102922170

Frequently Asked Questions

What is the IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The IUPAC name of N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide (CID 107859937) is N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide is Cc1cncc(C(=O)NC(CI)C(C)C)c1.
What is the InChIKey of N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
The InChIKey is VBKSHMYKNGCPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O/c1-8(2)11(5-13)15-12(16)10-4-9(3)6-14-7-10/h4,6-8,11H,5H2,1-3H3,(H,15,16).
What are the key properties of N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide?
N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide has a molecular weight of 332.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 107859937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).