ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate

C6H13N3O2 — CID 62359531

IUPACethyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESCCOC(=O)CN/C(N)=N/C
InChIInChI=1S/C6H13N3O2/c1-3-11-5(10)4-9-6(7)8-2/h3-4H2,1-2H3,(H3,7,8,9)
InChIKeyKTEQZLKYWKIDAF-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.92
Rot. Bonds3

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

ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate (PubChem CID 62359531) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(N'-methylcarbamimidoyl)amino]acetate
PubChem CID62359531
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Nameethyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESCCOC(=O)CN/C(N)=N/C
InChIInChI=1S/C6H13N3O2/c1-3-11-5(10)4-9-6(7)8-2/h3-4H2,1-2H3,(H3,7,8,9)
InChIKeyKTEQZLKYWKIDAF-UHFFFAOYSA-N
XLogP-0.92
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The IUPAC name of ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate (CID 62359531) is ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate is CCOC(=O)CN/C(N)=N/C.
What is the InChIKey of ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The InChIKey is KTEQZLKYWKIDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-3-11-5(10)4-9-6(7)8-2/h3-4H2,1-2H3,(H3,7,8,9).
What are the key properties of ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate has a molecular weight of 159.19 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 62359531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).