benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate

C21H23NO4 — CID 26263009

IUPACbenzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-15-8-9-18(12-16(15)2)19(23)10-11-20(24)22-13-21(25)26-14-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeySWGZJFHANRYDLN-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.13
Rot. Bonds8

About benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate

benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate (PubChem CID 26263009) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
PubChem CID26263009
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namebenzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C21H23NO4/c1-15-8-9-18(12-16(15)2)19(23)10-11-20(24)22-13-21(25)26-14-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,24)
InChIKeySWGZJFHANRYDLN-UHFFFAOYSA-N
XLogP3.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]acetate
CID 26878237
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
4-(3,4-dimethylphenyl)-4-oxo-N-[(2-phenylmethoxy-4-pyridinyl)methyl]butanamide
CID 55707023
N-(2-aminoethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796690
4-(3,4-dimethylphenyl)-N-ethyl-4-oxobutanamide
CID 94261400
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
3,4-dimethyl-N-[2-oxo-2-(phenylmethoxyamino)ethyl]benzamide
CID 51220295
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-[[6-(2,5-dioxohexylamino)-4,6-dioxohexanoyl]amino]acetate
CID 158057787
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
CID 163225005
11-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]undecanoic acid
CID 108796694

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate (CID 26263009) is benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate is Cc1ccc(C(=O)CCC(=O)NCC(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The InChIKey is SWGZJFHANRYDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-15-8-9-18(12-16(15)2)19(23)10-11-20(24)22-13-21(25)26-14-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H,22,24).
What are the key properties of benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate has a molecular weight of 353.42 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 26263009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).