ethyl 2-[benzyl(hexanoyl)amino]acetate

C17H25NO3 — CID 78978694

IUPACethyl 2-[benzyl(hexanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-7-12-16(19)18(14-17(20)21-4-2)13-15-10-8-6-9-11-15/h6,8-11H,3-5,7,12-14H2,1-2H3
InChIKeyISBCNHSUZJNAHX-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.16
Rot. Bonds9

About ethyl 2-[benzyl(hexanoyl)amino]acetate

ethyl 2-[benzyl(hexanoyl)amino]acetate (PubChem CID 78978694) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 2-[benzyl(hexanoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl(hexanoyl)amino]acetate
PubChem CID78978694
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 2-[benzyl(hexanoyl)amino]acetate
SMILESCCCCCC(=O)N(CC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C17H25NO3/c1-3-5-7-12-16(19)18(14-17(20)21-4-2)13-15-10-8-6-9-11-15/h6,8-11H,3-5,7,12-14H2,1-2H3
InChIKeyISBCNHSUZJNAHX-UHFFFAOYSA-N
XLogP3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl(hexanoyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl(hexanoyl)amino]acetate (CID 78978694) is ethyl 2-[benzyl(hexanoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl(hexanoyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl(hexanoyl)amino]acetate is CCCCCC(=O)N(CC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl(hexanoyl)amino]acetate?
The InChIKey is ISBCNHSUZJNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-5-7-12-16(19)18(14-17(20)21-4-2)13-15-10-8-6-9-11-15/h6,8-11H,3-5,7,12-14H2,1-2H3.
What are the key properties of ethyl 2-[benzyl(hexanoyl)amino]acetate?
ethyl 2-[benzyl(hexanoyl)amino]acetate has a molecular weight of 291.39 g/mol, XLogP of 3.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl(hexanoyl)amino]acetate is sourced from PubChem (CID 78978694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).