ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride

C6H14ClN3O2 — CID 25114309

IUPACethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.ClH/c1-3-11-5(10)4-9(2)6(7)8;/h3-4H2,1-2H3,(H3,7,8);1H
InChIKeySZZVKHCNEZPXOL-UHFFFAOYSA-N
MW195.65 g/mol
LogP-0.20
Rot. Bonds3

About ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride

ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride (PubChem CID 25114309) has the molecular formula C6H14ClN3O2 and a molecular weight of 195.65 g/mol. Its IUPAC name is ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
PubChem CID25114309
Molecular FormulaC6H14ClN3O2
Molecular Weight195.65 g/mol
Exact Mass195.08
IUPAC Nameethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.ClH/c1-3-11-5(10)4-9(2)6(7)8;/h3-4H2,1-2H3,(H3,7,8);1H
InChIKeySZZVKHCNEZPXOL-UHFFFAOYSA-N
XLogP-0.20
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-0.20
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-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The IUPAC name of ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride (CID 25114309) is ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride is Cl.[H]/N=C(\N)N(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The InChIKey is SZZVKHCNEZPXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.ClH/c1-3-11-5(10)4-9(2)6(7)8;/h3-4H2,1-2H3,(H3,7,8);1H.
What are the key properties of ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride is sourced from PubChem (CID 25114309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).