2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide

C16H17BrN2O2 — CID 103754007

IUPAC2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
SMILESO=C(NCCCOCc1ccccc1)c1ccnc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c17-15-11-14(7-9-18-15)16(20)19-8-4-10-21-12-13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,19,20)
InChIKeyMPRQAAODRFWHCL-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.18
Rot. Bonds7

About 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide

2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide (PubChem CID 103754007) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
PubChem CID103754007
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
SMILESO=C(NCCCOCc1ccccc1)c1ccnc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c17-15-11-14(7-9-18-15)16(20)19-8-4-10-21-12-13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,19,20)
InChIKeyMPRQAAODRFWHCL-UHFFFAOYSA-N
XLogP3.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-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-phenylmethoxypropyl)benzamide
CID 60701514
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
2-bromo-N-hexylpyridine-4-carboxamide
CID 103752172
2-amino-N-(3-phenylmethoxypropyl)benzamide
CID 43579724
2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 103752224
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide
CID 103855736
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 103752430
2-bromo-N-(2-cyclohexyloxyethyl)pyridine-4-carboxamide
CID 113255607
2-bromo-N-[[2-(ethoxymethyl)phenyl]methyl]pyridine-4-carboxamide
CID 103752326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide (CID 103754007) is 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide is O=C(NCCCOCc1ccccc1)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide?
The InChIKey is MPRQAAODRFWHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-15-11-14(7-9-18-15)16(20)19-8-4-10-21-12-13-5-2-1-3-6-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,19,20).
What are the key properties of 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide?
2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide is sourced from PubChem (CID 103754007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).