5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide

C16H16BrN3O — CID 109224111

IUPAC5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cncc(Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrN3O/c1-3-6-19-16(21)12-8-13(10-18-9-12)20-15-5-4-11(2)7-14(15)17/h3-5,7-10,20H,1,6H2,2H3,(H,19,21)
InChIKeySMYRMEWEHMLIHU-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.81
Rot. Bonds5

About 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide

5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide (PubChem CID 109224111) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide
PubChem CID109224111
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide
SMILESC=CCNC(=O)c1cncc(Nc2ccc(C)cc2Br)c1
InChIInChI=1S/C16H16BrN3O/c1-3-6-19-16(21)12-8-13(10-18-9-12)20-15-5-4-11(2)7-14(15)17/h3-5,7-10,20H,1,6H2,2H3,(H,19,21)
InChIKeySMYRMEWEHMLIHU-UHFFFAOYSA-N
XLogP3.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224039
5-(2-bromo-4-methylanilino)-N-butan-2-ylpyridine-3-carboxamide
CID 109225275
5-anilino-N-prop-2-enylpyridine-3-carboxamide
CID 109224036
5-(2-propan-2-ylanilino)-N-prop-2-enylpyridine-3-carboxamide
CID 109224053
5-anilino-N-(2-bromo-4-methylphenyl)pyridine-3-carboxamide
CID 109241609
5-[(3-methylphenyl)methylamino]-N-prop-2-enylpyridine-3-carboxamide
CID 109223971
5-(2-bromoanilino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109242069
5-[4-(diethylamino)anilino]-N-prop-2-enylpyridine-3-carboxamide
CID 109224099
5-(2-bromoanilino)-N-(3-methylphenyl)pyridine-3-carboxamide
CID 109241887
5-N-(2-methylphenyl)-3-N-prop-2-enylpyridine-3,5-dicarboxamide
CID 109101805
N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224270
5-(2,5-dimethylanilino)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 109242013

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide?
The IUPAC name of 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide (CID 109224111) is 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide is C=CCNC(=O)c1cncc(Nc2ccc(C)cc2Br)c1.
What is the InChIKey of 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide?
The InChIKey is SMYRMEWEHMLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-3-6-19-16(21)12-8-13(10-18-9-12)20-15-5-4-11(2)7-14(15)17/h3-5,7-10,20H,1,6H2,2H3,(H,19,21).
What are the key properties of 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide?
5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylanilino)-N-prop-2-enylpyridine-3-carboxamide is sourced from PubChem (CID 109224111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).