methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate

C21H24N2O5 — CID 113061903

IUPACmethyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)CCOc1ccccc1)C(C)=O
InChIInChI=1S/C21H24N2O5/c1-16(24)23(19-11-7-6-10-18(19)21(26)27-2)14-13-22-20(25)12-15-28-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3,(H,22,25)
InChIKeyHUDMYHRFSRNWNI-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.41
Rot. Bonds9

About methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate

methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate (PubChem CID 113061903) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate
PubChem CID113061903
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CCNC(=O)CCOc1ccccc1)C(C)=O
InChIInChI=1S/C21H24N2O5/c1-16(24)23(19-11-7-6-10-18(19)21(26)27-2)14-13-22-20(25)12-15-28-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3,(H,22,25)
InChIKeyHUDMYHRFSRNWNI-UHFFFAOYSA-N
XLogP2.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate 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-[acetyl-[2-[(2-phenoxyacetyl)amino]ethyl]amino]benzoate
CID 113061902
N-[2-(N-acetyl-2,3,4-trifluoroanilino)ethyl]-3-phenoxypropanamide
CID 113064450
N-[2-(N-acetyl-2,5-dimethylanilino)ethyl]-3-phenoxypropanamide
CID 113057798
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]-3-phenoxypropanamide
CID 113059745
N-[2-(N-acetyl-4-ethylanilino)ethyl]-3-phenoxypropanamide
CID 113058428
N-[2-(N-acetyl-2,6-dimethylanilino)ethyl]-3-phenoxypropanamide
CID 113058113
methyl 2-[acetyl-[3-oxo-3-(3-phenylpropylamino)propyl]amino]benzoate
CID 113131252
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873
methyl 2-[acetyl-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]amino]benzoate
CID 113061898
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-3-phenoxypropanamide
CID 113062638
methyl 2-[acetyl-[2-[(3-methoxybenzoyl)amino]ethyl]amino]benzoate
CID 113061891

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate (CID 113061903) is methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate is COC(=O)c1ccccc1N(CCNC(=O)CCOc1ccccc1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate?
The InChIKey is HUDMYHRFSRNWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-16(24)23(19-11-7-6-10-18(19)21(26)27-2)14-13-22-20(25)12-15-28-17-8-4-3-5-9-17/h3-11H,12-15H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate?
methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(3-phenoxypropanoylamino)ethyl]amino]benzoate is sourced from PubChem (CID 113061903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).