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

C15H28N2O5 — CID 91709611

IUPAChexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-5-7-8-9-10-22-14(19)12-16(3)13(18)11-17(4)15(20)21-6-2/h5-12H2,1-4H3
InChIKeyWCIQPXYMTKKJBB-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.66
Rot. Bonds10

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

hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (PubChem CID 91709611) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.

Molecular Properties

Compound Namehexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
PubChem CID91709611
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Namehexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate
SMILESCCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC
InChIInChI=1S/C15H28N2O5/c1-5-7-8-9-10-22-14(19)12-16(3)13(18)11-17(4)15(20)21-6-2/h5-12H2,1-4H3
InChIKeyWCIQPXYMTKKJBB-UHFFFAOYSA-N
XLogP1.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.66
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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Related Compounds

Hexyl 2-(diethylamino)-2-oxoacetate
CID 3042716
Sarcosylsarcosine, N-isobutoxycarbonyl-, ethyl ester
CID 91692980
Sarcosylsarcosine, N-isobutoxycarbonyl-, propyl ester
CID 91692981
Sarcosylsarcosine, N-isobutoxycarbonyl-, butyl ester
CID 91693557
Glycine, N-methyl-N-methoxycarbonyl-, hexyl ester
CID 91703030
Glycine, N-methyl-N-methoxycarbonyl-, heptyl ester
CID 91703031
Glycine, N-methyl-N-ethoxycarbonyl-, pentyl ester
CID 91709589
Glycine, N-methyl-N-ethoxycarbonyl-, hexyl ester
CID 91709590
Glycine, N-methyl-N-ethoxycarbonyl-, heptyl ester
CID 91709591
Glycine, N-methyl-N-ethoxycarbonyl-, octyl ester
CID 91709596
Glycine, N-methyl-N-ethoxycarbonyl-, nonyl ester
CID 91709597
Sarcosylsarcosine, N-ethoxycarbonyl-, ethyl ester
CID 91709607

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The IUPAC name of hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate (CID 91709611) is hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate.
What is the SMILES notation for hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The canonical SMILES for hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is CCCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)OCC.
What is the InChIKey of hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
The InChIKey is WCIQPXYMTKKJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-5-7-8-9-10-22-14(19)12-16(3)13(18)11-17(4)15(20)21-6-2/h5-12H2,1-4H3.
What are the key properties of hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate?
hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate has a molecular weight of 316.40 g/mol, XLogP of 1.66, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[2-[ethoxycarbonyl(methyl)amino]acetyl]-methylamino]acetate is sourced from PubChem (CID 91709611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).