ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate

C17H33N3O3 — CID 158295873

IUPACethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCC)/C(N)=N/C(=O)CCCCCCCCCC
InChIInChI=1S/C17H33N3O3/c1-4-6-7-8-9-10-11-12-13-15(21)19-17(18)20(3)14-16(22)23-5-2/h4-14H2,1-3H3,(H2,18,19,21)/i3D3
InChIKeyGLXBVVSXUBHTLT-HPRDVNIFSA-N
MW330.49 g/mol
LogP2.85
Rot. Bonds13

About ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate

ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate (PubChem CID 158295873) has the molecular formula C17H33N3O3 and a molecular weight of 330.49 g/mol. Its IUPAC name is ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate
PubChem CID158295873
Molecular FormulaC17H33N3O3
Molecular Weight330.49 g/mol
Exact Mass330.27
IUPAC Nameethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCC)/C(N)=N/C(=O)CCCCCCCCCC
InChIInChI=1S/C17H33N3O3/c1-4-6-7-8-9-10-11-12-13-15(21)19-17(18)20(3)14-16(22)23-5-2/h4-14H2,1-3H3,(H2,18,19,21)/i3D3
InChIKeyGLXBVVSXUBHTLT-HPRDVNIFSA-N
XLogP2.85
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

heptyl 2-[(N'-heptanoylcarbamimidoyl)-methylamino]acetate
CID 159028224
octadecyl 2-[methyl(tetradecanoyl)amino]acetate
CID 141251537
pentadecyl 2-[hexanoyl(methyl)amino]acetate
CID 91692238
ethyl 2-[ethyl(hexanoyl)amino]acetate
CID 61022826
ethyl hexanoate;tungsten
CID 175314088
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl 2-[2-[dodecanoyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate;hydroxylamine
CID 143996963

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate?
The IUPAC name of ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate (CID 158295873) is ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate?
The canonical SMILES for ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate is [2H]C([2H])([2H])N(CC(=O)OCC)/C(N)=N/C(=O)CCCCCCCCCC.
What is the InChIKey of ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate?
The InChIKey is GLXBVVSXUBHTLT-HPRDVNIFSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-4-6-7-8-9-10-11-12-13-15(21)19-17(18)20(3)14-16(22)23-5-2/h4-14H2,1-3H3,(H2,18,19,21)/i3D3.
What are the key properties of ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate?
ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate has a molecular weight of 330.49 g/mol, XLogP of 2.85, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[trideuteriomethyl-(N'-undecanoylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 158295873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).