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

C22H25NO4 — CID 55993616

IUPACmethyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H25NO4/c1-16-9-10-19(13-17(16)2)20(24)11-12-21(25)23(15-22(26)27-3)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyMPXBHAGIEYPGBI-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.47
Rot. Bonds8

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

methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate (PubChem CID 55993616) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
PubChem CID55993616
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C22H25NO4/c1-16-9-10-19(13-17(16)2)20(24)11-12-21(25)23(15-22(26)27-3)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyMPXBHAGIEYPGBI-UHFFFAOYSA-N
XLogP3.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[benzyl-[3-(propan-2-ylamino)propanoyl]amino]acetate
CID 60946952
N-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 78822106
methyl 2-[(3-amino-3-methylbutanoyl)-benzylamino]acetate
CID 64676721
benzyl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate
CID 26263009
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 55334437
N-[2-[benzyl(butan-2-yl)amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 112795398
methyl 2-[benzyl-(6-methoxynaphthalene-2-carbonyl)amino]acetate
CID 110169903
ethyl 2-[benzyl(hexanoyl)amino]acetate
CID 78978694
ethyl 2-[benzyl(3-ethoxypropanoyl)amino]acetate
CID 78925570
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate (CID 55993616) is methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)CCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
The InChIKey is MPXBHAGIEYPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-9-10-19(13-17(16)2)20(24)11-12-21(25)23(15-22(26)27-3)14-18-7-5-4-6-8-18/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate?
methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate has a molecular weight of 367.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]acetate is sourced from PubChem (CID 55993616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).