2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

C21H24N2O5 — CID 56504869

IUPAC2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-22(2)16-11-9-15(10-12-16)13-23(3)19(24)14-28-21(26)18-8-6-5-7-17(18)20(25)27-4/h5-12H,13-14H2,1-4H3
InChIKeyRAAINWYFOPOKNE-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.35
Rot. Bonds7

About 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56504869) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56504869
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H24N2O5/c1-22(2)16-11-9-15(10-12-16)13-23(3)19(24)14-28-21(26)18-8-6-5-7-17(18)20(25)27-4/h5-12H,13-14H2,1-4H3
InChIKeyRAAINWYFOPOKNE-UHFFFAOYSA-N
XLogP2.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate 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

2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11924478
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55400799
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018372
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845193
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286288
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 46607448
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953704
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807876
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-benzoylbenzoate
CID 46790237
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56504869) is 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is RAAINWYFOPOKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22(2)16-11-9-15(10-12-16)13-23(3)19(24)14-28-21(26)18-8-6-5-7-17(18)20(25)27-4/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).