4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid

C14H18ClNO4 — CID 43092874

IUPAC4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-16(7-3-4-14(18)19)13(17)9-10-8-11(15)5-6-12(10)20-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyAFJDMVKUUSQBKK-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.21
Rot. Bonds7

About 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid

4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid (PubChem CID 43092874) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
PubChem CID43092874
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
SMILESCOc1ccc(Cl)cc1CC(=O)N(C)CCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-16(7-3-4-14(18)19)13(17)9-10-8-11(15)5-6-12(10)20-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyAFJDMVKUUSQBKK-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]-propylamino]acetic acid
CID 61007679
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
CID 61010059
N-(3-amino-2,2-dimethylpropyl)-2-(5-chloro-2-methoxyphenyl)-N-methylacetamide
CID 119652426
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
N-[(5-chloro-2-methoxyphenyl)methyl]-4-(4-chlorophenyl)-N-methylbutanamide
CID 55772482
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
2-(5-chloro-2-methoxyphenyl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylacetamide
CID 8529237
3-(2-chloro-4-fluorophenoxy)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 55772529
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid (CID 43092874) is 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid is COc1ccc(Cl)cc1CC(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid?
The InChIKey is AFJDMVKUUSQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-16(7-3-4-14(18)19)13(17)9-10-8-11(15)5-6-12(10)20-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid?
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).