butyl 2-[carbamimidoyl(methyl)amino]acetate

C8H17N3O2 — CID 11542894

IUPACbutyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCC
InChIInChI=1S/C8H17N3O2/c1-3-4-5-13-7(12)6-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyGBDMOMPQJMNACL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.15
Rot. Bonds5

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

butyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 11542894) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID11542894
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Namebutyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCCC
InChIInChI=1S/C8H17N3O2/c1-3-4-5-13-7(12)6-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyGBDMOMPQJMNACL-UHFFFAOYSA-N
XLogP0.15
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Octyl 2-[carbamimidoyl(methyl)amino]acetate
CID 71734862
Creatine ethyl ester HCl
CID 25114309
Nonyl 2-[carbamimidoyl(methyl)amino]acetate
CID 71734863
2-(1-Methylguanidino)acetic anhydride
CID 23321657
Creatine methyl ester
CID 11686929
Creatine methyl ester hydrochloride
CID 71677806
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
2-[2-[Carbamimidoyl(methyl)amino]ethoxy]ethyl acetate
CID 53935683

Frequently Asked Questions

What is the IUPAC name of butyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of butyl 2-[carbamimidoyl(methyl)amino]acetate (CID 11542894) is butyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for butyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for butyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCCC.
What is the InChIKey of butyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is GBDMOMPQJMNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-3-4-5-13-7(12)6-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10).
What are the key properties of butyl 2-[carbamimidoyl(methyl)amino]acetate?
butyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 187.24 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 11542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).