sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate

C19H20NNaO4 — CID 23698334

IUPACsodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
SMILESCC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C19H21NO4.Na/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23;/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyHPJKZUOZBJPFHR-UHFFFAOYSA-M
MW349.36 g/mol
LogP-1.01
Rot. Bonds7

About sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate

sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate (PubChem CID 23698334) has the molecular formula C19H20NNaO4 and a molecular weight of 349.36 g/mol. Its IUPAC name is sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate.

Molecular Properties

Compound Namesodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
PubChem CID23698334
Molecular FormulaC19H20NNaO4
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC Namesodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
SMILESCC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C19H21NO4.Na/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23;/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyHPJKZUOZBJPFHR-UHFFFAOYSA-M
XLogP-1.01
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 5-1.01
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

3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100338
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
2-ethyl-N-[2-(4-propan-2-ylphenoxy)ethyl]butanamide
CID 113100320
N-[2-[4-(4-methylphenoxy)butanoylamino]ethyl]-4-propan-2-ylbenzamide
CID 108572898
4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 7101920
2-hydroxy-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 94687173
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(2-methoxyethoxy)benzamide
CID 119526277
2-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100328
N'-[4-(3-methylbutoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177576
methyl 4-[2-[(4-chlorobenzoyl)amino]ethoxy]benzoate
CID 14097617
2-(2-methoxyethylamino)-N-[2-(4-propan-2-ylphenoxy)ethyl]acetamide
CID 119735524
lithium 4-propan-2-ylbenzoate
CID 58547643

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate?
The IUPAC name of sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate (CID 23698334) is sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate.
What is the SMILES notation for sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate?
The canonical SMILES for sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate is CC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate?
The InChIKey is HPJKZUOZBJPFHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H21NO4.Na/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23;/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate?
sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate has a molecular weight of 349.36 g/mol, XLogP of -1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate is sourced from PubChem (CID 23698334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).