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

C5H12ClN3O2 — CID 71677806

IUPACmethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(=O)OC
InChIInChI=1S/C5H11N3O2.ClH/c1-8(5(6)7)3-4(9)10-2;/h3H2,1-2H3,(H3,6,7);1H
InChIKeyGJZXUOJADNLGLP-UHFFFAOYSA-N
MW181.62 g/mol
LogP-0.59
Rot. Bonds2

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

methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride (PubChem CID 71677806) has the molecular formula C5H12ClN3O2 and a molecular weight of 181.62 g/mol. Its IUPAC name is methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
PubChem CID71677806
Molecular FormulaC5H12ClN3O2
Molecular Weight181.62 g/mol
Exact Mass181.06
IUPAC Namemethyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)N(C)CC(=O)OC
InChIInChI=1S/C5H11N3O2.ClH/c1-8(5(6)7)3-4(9)10-2;/h3H2,1-2H3,(H3,6,7);1H
InChIKeyGJZXUOJADNLGLP-UHFFFAOYSA-N
XLogP-0.59
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.62
LogP ≤ 5-0.59
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 methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The IUPAC name of methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride (CID 71677806) is methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride is Cl.[H]/N=C(\N)N(C)CC(=O)OC.
What is the InChIKey of methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
The InChIKey is GJZXUOJADNLGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2.ClH/c1-8(5(6)7)3-4(9)10-2;/h3H2,1-2H3,(H3,6,7);1H.
What are the key properties of methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride?
methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride has a molecular weight of 181.62 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[carbamimidoyl(methyl)amino]acetate;hydrochloride is sourced from PubChem (CID 71677806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).