octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

C17H32N2O5 — CID 91709613

IUPACoctyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C17H32N2O5/c1-5-7-8-9-10-11-12-24-16(21)14-18(3)15(20)13-19(4)17(22)23-6-2/h5-14H2,1-4H3
InChIKeyJIXHBCSTIDLHGH-UHFFFAOYSA-N
MW344.45 g/mol
LogP2.44
Rot. Bonds12

About octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate

octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91709613) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Nameoctyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91709613
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nameoctyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C17H32N2O5/c1-5-7-8-9-10-11-12-24-16(21)14-18(3)15(20)13-19(4)17(22)23-6-2/h5-14H2,1-4H3
InChIKeyJIXHBCSTIDLHGH-UHFFFAOYSA-N
XLogP2.44
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (CID 91709613) is octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is CCCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC.
What is the InChIKey of octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is JIXHBCSTIDLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-5-7-8-9-10-11-12-24-16(21)14-18(3)15(20)13-19(4)17(22)23-6-2/h5-14H2,1-4H3.
What are the key properties of octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 344.45 g/mol, XLogP of 2.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91709613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).