ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride

C6H13ClN4O3 — CID 122193344

IUPACethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)N=C(N)N.Cl
InChIInChI=1S/C6H12N4O3.ClH/c1-2-13-4(11)3-9-6(12)10-5(7)8;/h2-3H2,1H3,(H5,7,8,9,10,12);1H
InChIKeyZPBRNUZBIYEVGP-UHFFFAOYSA-N
MW224.65 g/mol
LogP-1.05
Rot. Bonds3

About ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride

ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride (PubChem CID 122193344) has the molecular formula C6H13ClN4O3 and a molecular weight of 224.65 g/mol. Its IUPAC name is ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride
PubChem CID122193344
Molecular FormulaC6H13ClN4O3
Molecular Weight224.65 g/mol
Exact Mass224.07
IUPAC Nameethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC(=O)N=C(N)N.Cl
InChIInChI=1S/C6H12N4O3.ClH/c1-2-13-4(11)3-9-6(12)10-5(7)8;/h2-3H2,1H3,(H5,7,8,9,10,12);1H
InChIKeyZPBRNUZBIYEVGP-UHFFFAOYSA-N
XLogP-1.05
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
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-(diaminomethylidenecarbamoylamino)acetate;hydrochloride?
The IUPAC name of ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride (CID 122193344) is ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride is CCOC(=O)CNC(=O)N=C(N)N.Cl.
What is the InChIKey of ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride?
The InChIKey is ZPBRNUZBIYEVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3.ClH/c1-2-13-4(11)3-9-6(12)10-5(7)8;/h2-3H2,1H3,(H5,7,8,9,10,12);1H.
What are the key properties of ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride?
ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride has a molecular weight of 224.65 g/mol, XLogP of -1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride is sourced from PubChem (CID 122193344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).