4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid

C14H19NO3 — CID 39351791

IUPAC4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1C)C(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-15(13(16)8-9-14(17)18)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyBJOIEBFSFDXXAY-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.21
Rot. Bonds6

About 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid

4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 39351791) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID39351791
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
SMILESCCN(Cc1ccccc1C)C(=O)CCC(=O)O
InChIInChI=1S/C14H19NO3/c1-3-15(13(16)8-9-14(17)18)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyBJOIEBFSFDXXAY-UHFFFAOYSA-N
XLogP2.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4-hydroxy-N-[(2-methylphenyl)methyl]pentanamide
CID 79204952
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659
2-(tert-butylamino)-N-ethyl-N-[(2-methylphenyl)methyl]acetamide
CID 112727493
2-[(2-chloroacetyl)-[(2-methylphenyl)methyl]amino]acetic acid
CID 166431920
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 94689747
3-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]propanoic acid
CID 43588371
4-amino-N-ethyl-3-methoxy-N-[(2-methylphenyl)methyl]butanamide;hydrochloride
CID 120588742
4-[ethyl-[(2-methylphenyl)methyl]sulfamoyl]butanoic acid
CID 43588369
2-(2-methylphenyl)acetic acid
CID 67440217
3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62231590
3-amino-N-[(2-chlorophenyl)methyl]-N-ethylpropanamide
CID 60938834
N,N-diethyl-2-[(2-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150541

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid (CID 39351791) is 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid is CCN(Cc1ccccc1C)C(=O)CCC(=O)O.
What is the InChIKey of 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is BJOIEBFSFDXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-15(13(16)8-9-14(17)18)10-12-7-5-4-6-11(12)2/h4-7H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid?
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39351791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).