pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate

C21H41NO4 — CID 91709602

IUPACpentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(3)21(24)25-5-2/h4-19H2,1-3H3
InChIKeyZTJRYOUWPDHUMI-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.71
Rot. Bonds17

About pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate

pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709602) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Namepentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709602
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namepentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(3)21(24)25-5-2/h4-19H2,1-3H3
InChIKeyZTJRYOUWPDHUMI-UHFFFAOYSA-N
XLogP5.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.71
H-Bond Donors ≤ 50
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 pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709602) is pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC.
What is the InChIKey of pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is ZTJRYOUWPDHUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22(3)21(24)25-5-2/h4-19H2,1-3H3.
What are the key properties of pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate has a molecular weight of 371.56 g/mol, XLogP of 5.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).