propyl 2-[(N'-methylcarbamimidoyl)amino]acetate

C7H15N3O2 — CID 87620850

IUPACpropyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESCCCOC(=O)CN/C(N)=N/C
InChIInChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10-7(8)9-2/h3-5H2,1-2H3,(H3,8,9,10)
InChIKeyXAZHHAHJKFAJLS-UHFFFAOYSA-N
MW173.22 g/mol
LogP-0.53
Rot. Bonds4

About propyl 2-[(N'-methylcarbamimidoyl)amino]acetate

propyl 2-[(N'-methylcarbamimidoyl)amino]acetate (PubChem CID 87620850) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is propyl 2-[(N'-methylcarbamimidoyl)amino]acetate.

Molecular Properties

Compound Namepropyl 2-[(N'-methylcarbamimidoyl)amino]acetate
PubChem CID87620850
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Namepropyl 2-[(N'-methylcarbamimidoyl)amino]acetate
SMILESCCCOC(=O)CN/C(N)=N/C
InChIInChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10-7(8)9-2/h3-5H2,1-2H3,(H3,8,9,10)
InChIKeyXAZHHAHJKFAJLS-UHFFFAOYSA-N
XLogP-0.53
TPSA76.71 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 ≤ 5-0.53
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-[(N'-methylcarbamimidoyl)amino]acetate?
The IUPAC name of propyl 2-[(N'-methylcarbamimidoyl)amino]acetate (CID 87620850) is propyl 2-[(N'-methylcarbamimidoyl)amino]acetate.
What is the SMILES notation for propyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The canonical SMILES for propyl 2-[(N'-methylcarbamimidoyl)amino]acetate is CCCOC(=O)CN/C(N)=N/C.
What is the InChIKey of propyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
The InChIKey is XAZHHAHJKFAJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-3-4-12-6(11)5-10-7(8)9-2/h3-5H2,1-2H3,(H3,8,9,10).
What are the key properties of propyl 2-[(N'-methylcarbamimidoyl)amino]acetate?
propyl 2-[(N'-methylcarbamimidoyl)amino]acetate has a molecular weight of 173.22 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(N'-methylcarbamimidoyl)amino]acetate is sourced from PubChem (CID 87620850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).