3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate

C22H27NO4 — CID 55568498

IUPAC3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-12-10-17(11-13-18)21(25)23-16-20(24)27-15-7-14-26-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,23,25)
InChIKeyQCTFEVNPXWBXGM-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.73
Rot. Bonds8

About 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate

3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 55568498) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID55568498
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCCCOc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)18-12-10-17(11-13-18)21(25)23-16-20(24)27-15-7-14-26-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,23,25)
InChIKeyQCTFEVNPXWBXGM-UHFFFAOYSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.73
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

3-(4-fluorophenoxy)propyl 2-benzamidoacetate
CID 7889609
2-phenoxyethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833308
3-cyanopropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 30823960
2-(4-methoxyphenoxy)ethyl 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833306
(4-oxo-4-phenylbutyl) 2-[(4-ethoxybenzoyl)amino]acetate
CID 42965639
4-tert-butyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 108541991
ethyl 2-[(4-pentoxybenzoyl)amino]acetate
CID 4935106
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 3681264
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
cyanomethyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854521
3-(benzenesulfonyl)propyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55822352
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 55568498) is 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCCCOc2ccccc2)cc1.
What is the InChIKey of 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is QCTFEVNPXWBXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)18-12-10-17(11-13-18)21(25)23-16-20(24)27-15-7-14-26-19-8-5-4-6-9-19/h4-6,8-13H,7,14-16H2,1-3H3,(H,23,25).
What are the key properties of 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate?
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 369.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 55568498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).