N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide

C16H17BrN2O2 — CID 114313679

IUPACN-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cncc(C)c2)cc1CBr
InChIInChI=1S/C16H17BrN2O2/c1-3-21-15-5-4-14(7-12(15)8-17)19-16(20)13-6-11(2)9-18-10-13/h4-7,9-10H,3,8H2,1-2H3,(H,19,20)
InChIKeyFUPOAGYYBZBBHP-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.94
Rot. Bonds5

About N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide

N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide (PubChem CID 114313679) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide
PubChem CID114313679
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2cncc(C)c2)cc1CBr
InChIInChI=1S/C16H17BrN2O2/c1-3-21-15-5-4-14(7-12(15)8-17)19-16(20)13-6-11(2)9-18-10-13/h4-7,9-10H,3,8H2,1-2H3,(H,19,20)
InChIKeyFUPOAGYYBZBBHP-UHFFFAOYSA-N
XLogP3.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(bromomethyl)-4-ethoxyphenyl]-2-methylpyridine-4-carboxamide
CID 106754238
N-[3-(bromomethyl)-4-ethoxyphenyl]-4-chlorobenzamide
CID 114313641
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylbenzamide
CID 61013736
N-[4-ethoxy-3-(hydroxymethyl)phenyl]pyridine-4-carboxamide
CID 61015216
N-[3-(bromomethyl)-4-ethoxyphenyl]-3-methylthiophene-2-carboxamide
CID 114313610
5-methyl-N-(4-methylphenyl)pyridine-3-carboxamide
CID 143173797
2,5-dibromo-N-[3-(bromomethyl)-4-ethoxyphenyl]thiophene-3-carboxamide
CID 107966149
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-hydroxybenzamide
CID 61014959
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
N-[3-(bromomethyl)-4-ethoxyphenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949703
N-[3-(bromomethyl)-4-ethoxyphenyl]cyclohexanecarboxamide
CID 114313578
N-[3-(chloromethyl)-4-ethoxyphenyl]pyridazine-4-carboxamide
CID 104672631

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide (CID 114313679) is N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide is CCOc1ccc(NC(=O)c2cncc(C)c2)cc1CBr.
What is the InChIKey of N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide?
The InChIKey is FUPOAGYYBZBBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-3-21-15-5-4-14(7-12(15)8-17)19-16(20)13-6-11(2)9-18-10-13/h4-7,9-10H,3,8H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide?
N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)-4-ethoxyphenyl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 114313679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).