octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate

C24H47NO4 — CID 91709605

IUPACoctadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22-25(3)24(27)28-5-2/h4-22H2,1-3H3
InChIKeyFUWCMQUPTHJGKS-UHFFFAOYSA-N
MW413.64 g/mol
LogP6.88
Rot. Bonds20

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

octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (PubChem CID 91709605) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
PubChem CID91709605
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Nameoctadecyl 2-[ethoxycarbonyl(methyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC
InChIInChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22-25(3)24(27)28-5-2/h4-22H2,1-3H3
InChIKeyFUWCMQUPTHJGKS-UHFFFAOYSA-N
XLogP6.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.64
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octadecyl 2-[ethoxycarbonyl(methyl)amino]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 octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The IUPAC name of octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate (CID 91709605) is octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate.
What is the SMILES notation for octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The canonical SMILES for octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is CCCCCCCCCCCCCCCCCCOC(=O)CN(C)C(=O)OCC.
What is the InChIKey of octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
The InChIKey is FUWCMQUPTHJGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29-23(26)22-25(3)24(27)28-5-2/h4-22H2,1-3H3.
What are the key properties of octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate?
octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate has a molecular weight of 413.64 g/mol, XLogP of 6.88, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[ethoxycarbonyl(methyl)amino]acetate is sourced from PubChem (CID 91709605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).