N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide

C16H16BrN3O — CID 109224270

IUPACN-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
SMILESC=CCNc1cncc(C(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H16BrN3O/c1-3-6-19-14-7-12(9-18-10-14)16(21)20-13-5-4-11(2)15(17)8-13/h3-5,7-10,19H,1,6H2,2H3,(H,20,21)
InChIKeyYJKRVDVWZHTSME-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.00
Rot. Bonds5

About N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide

N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide (PubChem CID 109224270) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
PubChem CID109224270
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC NameN-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
SMILESC=CCNc1cncc(C(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C16H16BrN3O/c1-3-6-19-14-7-12(9-18-10-14)16(21)20-13-5-4-11(2)15(17)8-13/h3-5,7-10,19H,1,6H2,2H3,(H,20,21)
InChIKeyYJKRVDVWZHTSME-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
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

N-(3,4-dimethylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224241
N-(3,4-dimethoxyphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224281
N-(2-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224233
N-(4-chloro-2-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224263
5-(prop-2-enylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridine-3-carboxamide
CID 109224296
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224318
N-(3-bromo-4-methylphenyl)-5-(dipropylamino)pyridine-3-carboxamide
CID 109241057
N-(4-bromo-3-methylphenyl)-5-(2-methylpropylamino)pyridine-3-carboxamide
CID 109225084
3-N-(3-bromo-4-methylphenyl)-5-N-propan-2-ylpyridine-3,5-dicarboxamide
CID 109101453
N-[4-(4-methylpiperidin-1-yl)phenyl]-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224298
N-(2-methoxyethyl)-5-(prop-2-enylamino)pyridine-3-carboxamide
CID 109224153
N-(4-bromo-3-methylphenyl)-5-(tert-butylamino)pyridine-3-carboxamide
CID 109239465

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide (CID 109224270) is N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide is C=CCNc1cncc(C(=O)Nc2ccc(C)c(Br)c2)c1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide?
The InChIKey is YJKRVDVWZHTSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-3-6-19-14-7-12(9-18-10-14)16(21)20-13-5-4-11(2)15(17)8-13/h3-5,7-10,19H,1,6H2,2H3,(H,20,21).
What are the key properties of N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide?
N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-5-(prop-2-enylamino)pyridine-3-carboxamide is sourced from PubChem (CID 109224270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).