2-[carbamimidoyl(methyl)amino]ethyl acetate

C6H13N3O2 — CID 54024263

IUPAC2-[carbamimidoyl(methyl)amino]ethyl acetate
SMILES[H]/N=C(\N)N(C)CCOC(C)=O
InChIInChI=1S/C6H13N3O2/c1-5(10)11-4-3-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyLBBNHPFPLGTRRA-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.63
Rot. Bonds3

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

2-[carbamimidoyl(methyl)amino]ethyl acetate (PubChem CID 54024263) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]ethyl acetate.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]ethyl acetate
PubChem CID54024263
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name2-[carbamimidoyl(methyl)amino]ethyl acetate
SMILES[H]/N=C(\N)N(C)CCOC(C)=O
InChIInChI=1S/C6H13N3O2/c1-5(10)11-4-3-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8)
InChIKeyLBBNHPFPLGTRRA-UHFFFAOYSA-N
XLogP-0.63
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.63
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
Butyl 2-[carbamimidoyl(methyl)amino]acetate
CID 11542894
Creatine ethyl ester HCl
CID 25114309
Morpholine-4-carboxamidinium acetate
CID 51064080
2-(1-Methylguanidino)acetic anhydride
CID 23321657
Creatine methyl ester
CID 11686929
Creatine methyl ester hydrochloride
CID 71677806
2-Methylpropyl 2-[carbamimidoyl(methyl)amino]acetate
CID 11644052
1-(2-Ethoxyethyl)-1-methylguanidine
CID 18681348
2-[Carbamimidoyl(methyl)amino]ethyl butanoate
CID 25161374
1-[Carbamimidoyl(methyl)amino]propan-2-yl acetate
CID 53723980
3-[Carbamimidoyl(methyl)amino]propyl acetate
CID 53761635

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]ethyl acetate?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]ethyl acetate (CID 54024263) is 2-[carbamimidoyl(methyl)amino]ethyl acetate.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]ethyl acetate?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]ethyl acetate is [H]/N=C(\N)N(C)CCOC(C)=O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]ethyl acetate?
The InChIKey is LBBNHPFPLGTRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-5(10)11-4-3-9(2)6(7)8/h3-4H2,1-2H3,(H3,7,8).
What are the key properties of 2-[carbamimidoyl(methyl)amino]ethyl acetate?
2-[carbamimidoyl(methyl)amino]ethyl acetate has a molecular weight of 159.19 g/mol, XLogP of -0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]ethyl acetate is sourced from PubChem (CID 54024263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).