methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

C20H23NO4 — CID 730025

IUPACmethyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C20H23NO4/c1-13(2)18-9-8-17(10-14(18)3)25-12-19(22)21-16-7-5-6-15(11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyXQRPHICVBUHKAE-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.92
Rot. Bonds6

About methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 730025) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID730025
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C20H23NO4/c1-13(2)18-9-8-17(10-14(18)3)25-12-19(22)21-16-7-5-6-15(11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22)
InChIKeyXQRPHICVBUHKAE-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[2-(3-methyl-4-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

amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 163662061
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999
methyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 4787643
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645
methyl 3-[(2-quinolin-6-yloxyacetyl)amino]benzoate
CID 112978710
2-chloro-5-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 10406316
N-(3-acetylphenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19175983
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 730025) is methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is XQRPHICVBUHKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13(2)18-9-8-17(10-14(18)3)25-12-19(22)21-16-7-5-6-15(11-16)20(23)24-4/h5-11,13H,12H2,1-4H3,(H,21,22).
What are the key properties of methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 730025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).