4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid

C13H16ClNO5 — CID 54785552

IUPAC4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1cc(Cl)c(CNC(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C13H16ClNO5/c1-19-10-5-8(9(14)6-11(10)20-2)7-15-12(16)3-4-13(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBOCYUPRFIJYUDE-UHFFFAOYSA-N
MW301.73 g/mol
LogP1.84
Rot. Bonds7

About 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid

4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 54785552) has the molecular formula C13H16ClNO5 and a molecular weight of 301.73 g/mol. Its IUPAC name is 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID54785552
Molecular FormulaC13H16ClNO5
Molecular Weight301.73 g/mol
Exact Mass301.07
IUPAC Name4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1cc(Cl)c(CNC(=O)CCC(=O)O)cc1OC
InChIInChI=1S/C13H16ClNO5/c1-19-10-5-8(9(14)6-11(10)20-2)7-15-12(16)3-4-13(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBOCYUPRFIJYUDE-UHFFFAOYSA-N
XLogP1.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[(2-chloro-4,5-dimethoxyphenyl)methyl]octanediamide
CID 54786049
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]hexanamide
CID 54785381
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
4-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 9151041
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 54785534
3-bromo-N-[(2,4,5-trimethoxyphenyl)methyl]propanamide
CID 113385120
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117434580
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 54785802
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-fluorobenzamide
CID 54785477

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid (CID 54785552) is 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid is COc1cc(Cl)c(CNC(=O)CCC(=O)O)cc1OC.
What is the InChIKey of 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is BOCYUPRFIJYUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO5/c1-19-10-5-8(9(14)6-11(10)20-2)7-15-12(16)3-4-13(17)18/h5-6H,3-4,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid?
4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5-dimethoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54785552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).