2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide

C12H16BrN3O2 — CID 113255509

IUPAC2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H16BrN3O2/c1-8(2)15-11(17)7-16(3)12(18)9-4-5-14-10(13)6-9/h4-6,8H,7H2,1-3H3,(H,15,17)
InChIKeyROOHLNZAFMVIRM-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.44
Rot. Bonds4

About 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide

2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide (PubChem CID 113255509) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
PubChem CID113255509
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide
SMILESCC(C)NC(=O)CN(C)C(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H16BrN3O2/c1-8(2)15-11(17)7-16(3)12(18)9-4-5-14-10(13)6-9/h4-6,8H,7H2,1-3H3,(H,15,17)
InChIKeyROOHLNZAFMVIRM-UHFFFAOYSA-N
XLogP1.44
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]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-(2-anilino-2-oxoethyl)-2-bromo-N-methylpyridine-4-carboxamide
CID 103752363
2-bromo-N-methyl-N-[2-(methylamino)ethyl]pyridine-4-carboxamide
CID 103885127
2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 103753987
4-bromo-3-(dimethylsulfamoyl)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9476078
2-bromo-N-methyl-N-prop-2-enylpyridine-4-carboxamide
CID 104952950
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-propan-2-ylbenzamide
CID 9475393
4-iodo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 31749087
3,4,5-trifluoro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 63188876
2-bromo-N-(2-methylpropyl)-N-propan-2-ylpyridine-4-carboxamide
CID 103755064
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
CID 103752068
N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1H-indole-5-carboxamide
CID 60937969
2-bromo-N-[(4-fluorophenyl)methyl]-N-methylpyridine-4-carboxamide
CID 103753880

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide (CID 113255509) is 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide is CC(C)NC(=O)CN(C)C(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide?
The InChIKey is ROOHLNZAFMVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(2)15-11(17)7-16(3)12(18)9-4-5-14-10(13)6-9/h4-6,8H,7H2,1-3H3,(H,15,17).
What are the key properties of 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide?
2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide has a molecular weight of 314.18 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 113255509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).