(3-acetamido-1-phenylpropyl) acetate

C13H17NO3 — CID 527099

IUPAC(3-acetamido-1-phenylpropyl) acetate
SMILESCC(=O)NCCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)14-9-8-13(17-11(2)16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyKCPKAURIPUCAGX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.82
Rot. Bonds5

About (3-acetamido-1-phenylpropyl) acetate

(3-acetamido-1-phenylpropyl) acetate (PubChem CID 527099) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3-acetamido-1-phenylpropyl) acetate.

Molecular Properties

Compound Name(3-acetamido-1-phenylpropyl) acetate
PubChem CID527099
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3-acetamido-1-phenylpropyl) acetate
SMILESCC(=O)NCCC(OC(C)=O)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(15)14-9-8-13(17-11(2)16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,14,15)
InChIKeyKCPKAURIPUCAGX-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-acetamido-1-phenylpropyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-1-phenylpropyl) acetate?
The IUPAC name of (3-acetamido-1-phenylpropyl) acetate (CID 527099) is (3-acetamido-1-phenylpropyl) acetate.
What is the SMILES notation for (3-acetamido-1-phenylpropyl) acetate?
The canonical SMILES for (3-acetamido-1-phenylpropyl) acetate is CC(=O)NCCC(OC(C)=O)c1ccccc1.
What is the InChIKey of (3-acetamido-1-phenylpropyl) acetate?
The InChIKey is KCPKAURIPUCAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)14-9-8-13(17-11(2)16)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3,(H,14,15).
What are the key properties of (3-acetamido-1-phenylpropyl) acetate?
(3-acetamido-1-phenylpropyl) acetate has a molecular weight of 235.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-1-phenylpropyl) acetate is sourced from PubChem (CID 527099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).