4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide

C19H22BrN3O3 — CID 78872433

IUPAC4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)Cn2cc(Br)ccc2=O)cc1
InChIInChI=1S/C19H22BrN3O3/c1-2-3-10-21-19(26)15-6-4-14(5-7-15)11-22-17(24)13-23-12-16(20)8-9-18(23)25/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,24)
InChIKeyXCEUGRCEZZNPLD-UHFFFAOYSA-N
MW420.31 g/mol
LogP2.46
Rot. Bonds8

About 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide

4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide (PubChem CID 78872433) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide
PubChem CID78872433
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Name4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)Cn2cc(Br)ccc2=O)cc1
InChIInChI=1S/C19H22BrN3O3/c1-2-3-10-21-19(26)15-6-4-14(5-7-15)11-22-17(24)13-23-12-16(20)8-9-18(23)25/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,24)
InChIKeyXCEUGRCEZZNPLD-UHFFFAOYSA-N
XLogP2.46
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(butylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 54956643
2-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]-N-propylacetamide
CID 78815021
2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[[4-(pentylcarbamoyl)phenyl]methylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 171640070
N-butyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 4826239
2-(5-bromo-2-oxo-1-pyridinyl)-N-[2-(methylamino)ethyl]acetamide
CID 119503564
4-bromo-N-pentylbenzamide
CID 4167913
N-[[4-(butylcarbamoyl)phenyl]methyl]-5-chlorofuran-2-carboxamide
CID 86986285
methyl 7-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]heptanoate
CID 86979311
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-bromo-N-hexadecylbenzamide
CID 54791037
1-[2-(benzylamino)-2-oxoethyl]-N-methyl-6-oxopyridine-3-carboxamide
CID 70972239
1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
CID 110082547

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide?
The IUPAC name of 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide (CID 78872433) is 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide.
What is the SMILES notation for 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide?
The canonical SMILES for 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide is CCCCNC(=O)c1ccc(CNC(=O)Cn2cc(Br)ccc2=O)cc1.
What is the InChIKey of 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide?
The InChIKey is XCEUGRCEZZNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-2-3-10-21-19(26)15-6-4-14(5-7-15)11-22-17(24)13-23-12-16(20)8-9-18(23)25/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,26)(H,22,24).
What are the key properties of 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide?
4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide has a molecular weight of 420.31 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]amino]methyl]-N-butylbenzamide is sourced from PubChem (CID 78872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).