octyl 2-[carbamimidoyl(methyl)amino]acetate

C12H25N3O2 — CID 71734862

IUPACoctyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCCCCCC
InChIInChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-9-17-11(16)10-15(2)12(13)14/h3-10H2,1-2H3,(H3,13,14)
InChIKeyHSEPMIVGNCNQAU-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.72
Rot. Bonds9

About octyl 2-[carbamimidoyl(methyl)amino]acetate

octyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 71734862) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is octyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameoctyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID71734862
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Nameoctyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCCCCCC
InChIInChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-9-17-11(16)10-15(2)12(13)14/h3-10H2,1-2H3,(H3,13,14)
InChIKeyHSEPMIVGNCNQAU-UHFFFAOYSA-N
XLogP1.72
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of octyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of octyl 2-[carbamimidoyl(methyl)amino]acetate (CID 71734862) is octyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for octyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for octyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is HSEPMIVGNCNQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-3-4-5-6-7-8-9-17-11(16)10-15(2)12(13)14/h3-10H2,1-2H3,(H3,13,14).
What are the key properties of octyl 2-[carbamimidoyl(methyl)amino]acetate?
octyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 243.35 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 71734862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).