ethyl 3-[carbamimidoyl(methyl)amino]propanoate

C7H15N3O2 — CID 87620028

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

About ethyl 3-[carbamimidoyl(methyl)amino]propanoate

ethyl 3-[carbamimidoyl(methyl)amino]propanoate (PubChem CID 87620028) has the molecular formula C7H15N3O2 and a molecular weight of 173.22 g/mol. Its IUPAC name is ethyl 3-[carbamimidoyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[carbamimidoyl(methyl)amino]propanoate
PubChem CID87620028
Molecular FormulaC7H15N3O2
Molecular Weight173.22 g/mol
Exact Mass173.12
IUPAC Nameethyl 3-[carbamimidoyl(methyl)amino]propanoate
SMILES[H]/N=C(\N)N(C)CCC(=O)OCC
InChIInChI=1S/C7H15N3O2/c1-3-12-6(11)4-5-10(2)7(8)9/h3-5H2,1-2H3,(H3,8,9)
InChIKeyDEJPHNXGYSJFNK-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'}

Analyze ethyl 3-[carbamimidoyl(methyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[carbamimidoyl(methyl)amino]propanoate?
The IUPAC name of ethyl 3-[carbamimidoyl(methyl)amino]propanoate (CID 87620028) is ethyl 3-[carbamimidoyl(methyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[carbamimidoyl(methyl)amino]propanoate?
The canonical SMILES for ethyl 3-[carbamimidoyl(methyl)amino]propanoate is [H]/N=C(\N)N(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[carbamimidoyl(methyl)amino]propanoate?
The InChIKey is DEJPHNXGYSJFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2/c1-3-12-6(11)4-5-10(2)7(8)9/h3-5H2,1-2H3,(H3,8,9).
What are the key properties of ethyl 3-[carbamimidoyl(methyl)amino]propanoate?
ethyl 3-[carbamimidoyl(methyl)amino]propanoate 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 ethyl 3-[carbamimidoyl(methyl)amino]propanoate is sourced from PubChem (CID 87620028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).