4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid

C20H23NO4 — CID 3101194

IUPAC4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1cccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyCYAKMJNBMBWOTC-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.58
Rot. Bonds7

About 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid

4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid (PubChem CID 3101194) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
PubChem CID3101194
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid
SMILESCOc1cccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)c1
InChIInChI=1S/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyCYAKMJNBMBWOTC-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid (CID 3101194) is 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid is COc1cccc(CC(CC(=O)O)C(=O)Nc2cc(C)ccc2C)c1.
What is the InChIKey of 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid?
The InChIKey is CYAKMJNBMBWOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-7-8-14(2)18(9-13)21-20(24)16(12-19(22)23)10-15-5-4-6-17(11-15)25-3/h4-9,11,16H,10,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid?
4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylanilino)-3-[(3-methoxyphenyl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 3101194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).