phenacyl 2-(heptanoylamino)acetate

C17H23NO4 — CID 651068

IUPACphenacyl 2-(heptanoylamino)acetate
SMILESCCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-8-11-16(20)18-12-17(21)22-13-15(19)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,18,20)
InChIKeyQIKMFLOKWLHKST-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.50
Rot. Bonds10

About phenacyl 2-(heptanoylamino)acetate

phenacyl 2-(heptanoylamino)acetate (PubChem CID 651068) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is phenacyl 2-(heptanoylamino)acetate.

Molecular Properties

Compound Namephenacyl 2-(heptanoylamino)acetate
PubChem CID651068
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namephenacyl 2-(heptanoylamino)acetate
SMILESCCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C17H23NO4/c1-2-3-4-8-11-16(20)18-12-17(21)22-13-15(19)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,18,20)
InChIKeyQIKMFLOKWLHKST-UHFFFAOYSA-N
XLogP2.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(heptanoylamino)acetate?
The IUPAC name of phenacyl 2-(heptanoylamino)acetate (CID 651068) is phenacyl 2-(heptanoylamino)acetate.
What is the SMILES notation for phenacyl 2-(heptanoylamino)acetate?
The canonical SMILES for phenacyl 2-(heptanoylamino)acetate is CCCCCCC(=O)NCC(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(heptanoylamino)acetate?
The InChIKey is QIKMFLOKWLHKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-3-4-8-11-16(20)18-12-17(21)22-13-15(19)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H,18,20).
What are the key properties of phenacyl 2-(heptanoylamino)acetate?
phenacyl 2-(heptanoylamino)acetate has a molecular weight of 305.37 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(heptanoylamino)acetate is sourced from PubChem (CID 651068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).