methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate

C20H23NO4 — CID 38016515

IUPACmethyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-5-11-18(12-6-15)25-13-3-4-19(22)21-14-16-7-9-17(10-8-16)20(23)24-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyNAZSZNNXOSIMQR-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.26
Rot. Bonds8

About methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate

methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate (PubChem CID 38016515) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
PubChem CID38016515
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO4/c1-15-5-11-18(12-6-15)25-13-3-4-19(22)21-14-16-7-9-17(10-8-16)20(23)24-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,22)
InChIKeyNAZSZNNXOSIMQR-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184
4-(4-chloro-3-methylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2671659
N-[(4-methoxyphenyl)methyl]-4-phenoxybutanamide
CID 2569863
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-(4-methylphenoxy)butanamide
CID 108759077
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 26695901
4-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-4-oxobutanamide
CID 20969140
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886
4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]benzoic acid
CID 119165399
methyl 2-hydroxy-3-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 103957800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate (CID 38016515) is methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CCCOc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate?
The InChIKey is NAZSZNNXOSIMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15-5-11-18(12-6-15)25-13-3-4-19(22)21-14-16-7-9-17(10-8-16)20(23)24-2/h5-12H,3-4,13-14H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate?
methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate is sourced from PubChem (CID 38016515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).