[amino-(N-benzylidenecarbamimidoyl)amino] acetate

C10H12N4O2 — CID 174496441

IUPAC[amino-(N-benzylidenecarbamimidoyl)amino] acetate
SMILES[H]/N=C(/N=Cc1ccccc1)N(N)OC(C)=O
InChIInChI=1S/C10H12N4O2/c1-8(15)16-14(12)10(11)13-7-9-5-3-2-4-6-9/h2-7,11H,12H2,1H3/b11-10-,13-7?
InChIKeyFEECGUCDTIIJQB-QXVPBRALSA-N
MW220.23 g/mol
LogP0.69
Rot. Bonds1

About [amino-(N-benzylidenecarbamimidoyl)amino] acetate

[amino-(N-benzylidenecarbamimidoyl)amino] acetate (PubChem CID 174496441) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is [amino-(N-benzylidenecarbamimidoyl)amino] acetate.

Molecular Properties

Compound Name[amino-(N-benzylidenecarbamimidoyl)amino] acetate
PubChem CID174496441
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name[amino-(N-benzylidenecarbamimidoyl)amino] acetate
SMILES[H]/N=C(/N=Cc1ccccc1)N(N)OC(C)=O
InChIInChI=1S/C10H12N4O2/c1-8(15)16-14(12)10(11)13-7-9-5-3-2-4-6-9/h2-7,11H,12H2,1H3/b11-10-,13-7?
InChIKeyFEECGUCDTIIJQB-QXVPBRALSA-N
XLogP0.69
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino-(N-benzylidenecarbamimidoyl)amino] acetate?
The IUPAC name of [amino-(N-benzylidenecarbamimidoyl)amino] acetate (CID 174496441) is [amino-(N-benzylidenecarbamimidoyl)amino] acetate.
What is the SMILES notation for [amino-(N-benzylidenecarbamimidoyl)amino] acetate?
The canonical SMILES for [amino-(N-benzylidenecarbamimidoyl)amino] acetate is [H]/N=C(/N=Cc1ccccc1)N(N)OC(C)=O.
What is the InChIKey of [amino-(N-benzylidenecarbamimidoyl)amino] acetate?
The InChIKey is FEECGUCDTIIJQB-QXVPBRALSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-8(15)16-14(12)10(11)13-7-9-5-3-2-4-6-9/h2-7,11H,12H2,1H3/b11-10-,13-7?.
What are the key properties of [amino-(N-benzylidenecarbamimidoyl)amino] acetate?
[amino-(N-benzylidenecarbamimidoyl)amino] acetate has a molecular weight of 220.23 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(N-benzylidenecarbamimidoyl)amino] acetate is sourced from PubChem (CID 174496441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).