3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide

C16H14BrN3O — CID 122145067

IUPAC3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)c2ccncc2Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-12-3-5-13(6-4-12)20(10-2-8-18)16(21)14-7-9-19-11-15(14)17/h3-7,9,11H,2,10H2,1H3
InChIKeyYUJRNRBDYYRMHE-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.71
Rot. Bonds4

About 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide

3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide (PubChem CID 122145067) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide
PubChem CID122145067
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide
SMILESCc1ccc(N(CCC#N)C(=O)c2ccncc2Br)cc1
InChIInChI=1S/C16H14BrN3O/c1-12-3-5-13(6-4-12)20(10-2-8-18)16(21)14-7-9-19-11-15(14)17/h3-7,9,11H,2,10H2,1H3
InChIKeyYUJRNRBDYYRMHE-UHFFFAOYSA-N
XLogP3.71
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
[2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9413645
N-(2-cyanoethyl)-4-(dimethylamino)-N-(4-methylphenyl)pyridine-2-carboxamide
CID 99827801
N-(2-cyanoethyl)-3-fluoro-N-methylpyridine-4-carboxamide
CID 64949290
2-(2-bromo-4-chlorophenoxy)-N-(2-cyanoethyl)-N-(4-methylphenyl)acetamide
CID 2534824
2-[(3-bromopyridine-4-carbonyl)-ethylamino]acetic acid
CID 120519712
2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
3-[2-cyanoethyl(methyl)amino]pyridine-4-carboxylic acid
CID 105062562
N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)-2-(4-methylphenyl)acetamide
CID 78833376
N-(2-cyanoethyl)-2,6-dimethyl-N-phenylpyridine-3-carboxamide
CID 62830086
4-cyano-N-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 115115651
N-(2-cyanoethyl)-N-[(E)-(4-methylphenyl)methylideneamino]pyridine-3-carboxamide
CID 134113032

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide?
The IUPAC name of 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide (CID 122145067) is 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide?
The canonical SMILES for 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide is Cc1ccc(N(CCC#N)C(=O)c2ccncc2Br)cc1.
What is the InChIKey of 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide?
The InChIKey is YUJRNRBDYYRMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-12-3-5-13(6-4-12)20(10-2-8-18)16(21)14-7-9-19-11-15(14)17/h3-7,9,11H,2,10H2,1H3.
What are the key properties of 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide?
3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide has a molecular weight of 344.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-cyanoethyl)-N-(4-methylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 122145067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).