nonyl 2-[carbamimidoyl(methyl)amino]acetate

C13H27N3O2 — CID 71734863

IUPACnonyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCCCCCCC
InChIInChI=1S/C13H27N3O2/c1-3-4-5-6-7-8-9-10-18-12(17)11-16(2)13(14)15/h3-11H2,1-2H3,(H3,14,15)
InChIKeyFILFNARNJHXPFY-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.11
Rot. Bonds10

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

nonyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 71734863) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is nonyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Namenonyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID71734863
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namenonyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCCCCCCC
InChIInChI=1S/C13H27N3O2/c1-3-4-5-6-7-8-9-10-18-12(17)11-16(2)13(14)15/h3-11H2,1-2H3,(H3,14,15)
InChIKeyFILFNARNJHXPFY-UHFFFAOYSA-N
XLogP2.11
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.11
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'}

Analyze nonyl 2-[carbamimidoyl(methyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of nonyl 2-[carbamimidoyl(methyl)amino]acetate (CID 71734863) is nonyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for nonyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for nonyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCCCCCCCC.
What is the InChIKey of nonyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is FILFNARNJHXPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-4-5-6-7-8-9-10-18-12(17)11-16(2)13(14)15/h3-11H2,1-2H3,(H3,14,15).
What are the key properties of nonyl 2-[carbamimidoyl(methyl)amino]acetate?
nonyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 257.38 g/mol, XLogP of 2.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 71734863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).