pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate

C22H27NO4 — CID 19169104

IUPACpentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-6-11-26-22(25)18-7-9-19(10-8-18)23-21(24)15-27-20-13-16(2)12-17(3)14-20/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,23,24)
InChIKeyOGJMKIOMQBYMQP-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.67
Rot. Bonds9

About pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate

pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 19169104) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID19169104
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namepentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1
InChIInChI=1S/C22H27NO4/c1-4-5-6-11-26-22(25)18-7-9-19(10-8-18)23-21(24)15-27-20-13-16(2)12-17(3)14-20/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,23,24)
InChIKeyOGJMKIOMQBYMQP-UHFFFAOYSA-N
XLogP4.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.67
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

hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
4-O-(3,5-dimethylphenyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735468
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
butyl 4-[2-(3,4-dimethoxyanilino)-2-oxoethoxy]benzoate
CID 7984511

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate (CID 19169104) is pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1.
What is the InChIKey of pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is OGJMKIOMQBYMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-5-6-11-26-22(25)18-7-9-19(10-8-18)23-21(24)15-27-20-13-16(2)12-17(3)14-20/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,23,24).
What are the key properties of pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate?
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19169104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).