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

C8H19N3O2 — CID 142470312

IUPACethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESCC.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.C2H6/c1-3-11-5(10)4-9(2)6(7)8;1-2/h3-4H2,1-2H3,(H3,7,8);1-2H3
InChIKeyJNXGILFCVFRWLT-UHFFFAOYSA-N
MW189.26 g/mol
LogP0.40
Rot. Bonds3

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

ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 142470312) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID142470312
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Nameethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate
SMILESCC.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/C6H13N3O2.C2H6/c1-3-11-5(10)4-9(2)6(7)8;1-2/h3-4H2,1-2H3,(H3,7,8);1-2H3
InChIKeyJNXGILFCVFRWLT-UHFFFAOYSA-N
XLogP0.40
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 50.40
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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Related Compounds

N-(Aminoiminomethyl)-N-methylglycine ethyl ester
CID 10197817
Creatine ethyl ester HCl
CID 25114309
Butyl 2-[carbamimidoyl(methyl)amino]acetate
CID 11542894
2-(1-Methylguanidino)acetic anhydride
CID 23321657
Creatine methyl ester
CID 11686929
Creatinate
CID 20606309
Creatine methyl ester hydrochloride
CID 71677806
Di-acetyl creatine ethyl ester
CID 138115491
Tert-butyl 2-[carbamimidoyl(methyl)amino]acetate
CID 9920576
2-Methylpropyl 2-[carbamimidoyl(methyl)amino]acetate
CID 11644052
[2-[Carbamimidoyl(methyl)amino]acetyl] butanoate
CID 25005546
2-[Carbamimidoyl(methyl)amino]ethyl butanoate
CID 25161374

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate (CID 142470312) is ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate is CC.[H]/N=C(\N)N(C)CC(=O)OCC.
What is the InChIKey of ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is JNXGILFCVFRWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.C2H6/c1-3-11-5(10)4-9(2)6(7)8;1-2/h3-4H2,1-2H3,(H3,7,8);1-2H3.
What are the key properties of ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate?
ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 189.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 142470312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).