(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate

C28H47NO4 — CID 23457838

IUPAC(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCC(=O)OCC)cc1
InChIInChI=1S/C28H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-26-20-18-25(19-21-26)28(31)33-24-22-27(30)32-4-2/h18-21,29H,3-17,22-24H2,1-2H3
InChIKeyWRLFQAFSILQRSE-UHFFFAOYSA-N
MW461.69 g/mol
LogP7.69
Rot. Bonds21

About (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate

(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate (PubChem CID 23457838) has the molecular formula C28H47NO4 and a molecular weight of 461.69 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
PubChem CID23457838
Molecular FormulaC28H47NO4
Molecular Weight461.69 g/mol
Exact Mass461.35
IUPAC Name(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCC(=O)OCC)cc1
InChIInChI=1S/C28H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-26-20-18-25(19-21-26)28(31)33-24-22-27(30)32-4-2/h18-21,29H,3-17,22-24H2,1-2H3
InChIKeyWRLFQAFSILQRSE-UHFFFAOYSA-N
XLogP7.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)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

(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
4-hydroxybutyl 4-(hexadecylamino)benzoate
CID 13019378
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287
diethyl 2-[4-(pentadecylamino)benzoyl]pentanedioate
CID 21318891
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(butylamino)benzoate
CID 71553925

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate?
The IUPAC name of (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate (CID 23457838) is (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate?
The canonical SMILES for (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)OCCC(=O)OCC)cc1.
What is the InChIKey of (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate?
The InChIKey is WRLFQAFSILQRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-23-29-26-20-18-25(19-21-26)28(31)33-24-22-27(30)32-4-2/h18-21,29H,3-17,22-24H2,1-2H3.
What are the key properties of (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate?
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate has a molecular weight of 461.69 g/mol, XLogP of 7.69, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate is sourced from PubChem (CID 23457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).