propyl 2-[carbamimidoyl(methyl)amino]acetate

C7H15N3O2 — CID 87620849

IUPACpropyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC
InChIInChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10(2)7(8)9/h3-5H2,1-2H3,(H3,8,9)
InChIKeyHFTFRDTWIUVTAA-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.24
Rot. Bonds4

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

propyl 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 87620849) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is propyl 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Namepropyl 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID87620849
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Namepropyl 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)OCCC
InChIInChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10(2)7(8)9/h3-5H2,1-2H3,(H3,8,9)
InChIKeyHFTFRDTWIUVTAA-UHFFFAOYSA-N
XLogP-0.24
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 5-0.24
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 propyl 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of propyl 2-[carbamimidoyl(methyl)amino]acetate (CID 87620849) is propyl 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for propyl 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for propyl 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)OCCC.
What is the InChIKey of propyl 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is HFTFRDTWIUVTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10(2)7(8)9/h3-5H2,1-2H3,(H3,8,9).
What are the key properties of propyl 2-[carbamimidoyl(methyl)amino]acetate?
propyl 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 173.22 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 87620849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).