ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate

C21H25NO4 — CID 17066452

IUPACethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-7-6-8-17(12-16)22-20(23)13-26-19-11-15(4)9-10-18(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyXRRMHZUXDKQGPF-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate

ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 17066452) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID17066452
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)COc2cc(C)ccc2C(C)C)c1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-7-6-8-17(12-16)22-20(23)13-26-19-11-15(4)9-10-18(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23)
InChIKeyXRRMHZUXDKQGPF-UHFFFAOYSA-N
XLogP4.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]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 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 4787643
3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 16618761
N-(3-methylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 682181
N-(3-methylphenyl)-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 26164580
N-butan-2-yl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 17198816
N-(3-bromophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 1181239
[2-(3-acetylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839422
N-[3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231324
3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 43877767
propyl 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167371
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 7929725
[2-(3-chloroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839443

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 17066452) is ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)COc2cc(C)ccc2C(C)C)c1.
What is the InChIKey of ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is XRRMHZUXDKQGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-25-21(24)16-7-6-8-17(12-16)22-20(23)13-26-19-11-15(4)9-10-18(19)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,22,23).
What are the key properties of ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate?
ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 17066452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).