5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide

C19H22BrClN2O4 — CID 71082222

IUPAC5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide
SMILESCCCCOc1c(C(=O)NCc2cccc(Cl)c2)n(CCO)cc(Br)c1=O
InChIInChI=1S/C19H22BrClN2O4/c1-2-3-9-27-18-16(23(7-8-24)12-15(20)17(18)25)19(26)22-11-13-5-4-6-14(21)10-13/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H,22,26)
InChIKeyDAVRMLASYMDPDA-UHFFFAOYSA-N
MW457.75 g/mol
LogP3.37
Rot. Bonds9

About 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide

5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide (PubChem CID 71082222) has the molecular formula C19H22BrClN2O4 and a molecular weight of 457.75 g/mol. Its IUPAC name is 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide
PubChem CID71082222
Molecular FormulaC19H22BrClN2O4
Molecular Weight457.75 g/mol
Exact Mass456.05
IUPAC Name5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide
SMILESCCCCOc1c(C(=O)NCc2cccc(Cl)c2)n(CCO)cc(Br)c1=O
InChIInChI=1S/C19H22BrClN2O4/c1-2-3-9-27-18-16(23(7-8-24)12-15(20)17(18)25)19(26)22-11-13-5-4-6-14(21)10-13/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H,22,26)
InChIKeyDAVRMLASYMDPDA-UHFFFAOYSA-N
XLogP3.37
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.75
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-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

4-butoxy-N-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]benzamide
CID 7478451
5-bromo-N-[(3-chlorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide;N-[(3-chlorophenyl)methyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenyl-3-phenylmethoxypyridine-2-carboxamide;2-[(3-chlorophenyl)methyl]-9-hydroxy-7-phenylpyrido[1,2-a]pyrazine-1,8-dione;hydrochloride
CID 160512093
[6-[(3-chlorophenyl)methylcarbamoyl]-1-(2,2-dimethoxyethyl)-4-oxo-5-phenylmethoxy-3-pyridinyl]carbamic acid
CID 21091367
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
CID 108898647
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
1-butyl-3-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)urea
CID 110894614
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 9209889
5-chloro-N-[(3-chlorophenyl)methyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 149227651
N-[(3-chlorophenyl)methyl]-3,4,5-trimethoxybenzamide
CID 2681202
2-(4-bromophenoxy)-N-[(3-chlorophenyl)methyl]acetamide
CID 17071181
2-[2-[(3-chlorophenyl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 79331960
4-(3-bromophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 7959313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide?
The IUPAC name of 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide (CID 71082222) is 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide.
What is the SMILES notation for 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide?
The canonical SMILES for 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide is CCCCOc1c(C(=O)NCc2cccc(Cl)c2)n(CCO)cc(Br)c1=O.
What is the InChIKey of 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide?
The InChIKey is DAVRMLASYMDPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O4/c1-2-3-9-27-18-16(23(7-8-24)12-15(20)17(18)25)19(26)22-11-13-5-4-6-14(21)10-13/h4-6,10,12,24H,2-3,7-9,11H2,1H3,(H,22,26).
What are the key properties of 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide?
5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide has a molecular weight of 457.75 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butoxy-N-[(3-chlorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxopyridine-2-carboxamide is sourced from PubChem (CID 71082222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).