propyl 3-[carbamimidoyl(methyl)amino]propanoate

C8H17N3O2 — CID 87621357

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

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

propyl 3-[carbamimidoyl(methyl)amino]propanoate (PubChem CID 87621357) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is propyl 3-[carbamimidoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namepropyl 3-[carbamimidoyl(methyl)amino]propanoate
PubChem CID87621357
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Namepropyl 3-[carbamimidoyl(methyl)amino]propanoate
SMILES[H]/N=C(\N)N(C)CCC(=O)OCCC
InChIInChI=1S/C8H17N3O2/c1-3-6-13-7(12)4-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10)
InChIKeyDTEQZPIEUBJSOD-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze propyl 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 propyl 3-[carbamimidoyl(methyl)amino]propanoate?
The IUPAC name of propyl 3-[carbamimidoyl(methyl)amino]propanoate (CID 87621357) is propyl 3-[carbamimidoyl(methyl)amino]propanoate.
What is the SMILES notation for propyl 3-[carbamimidoyl(methyl)amino]propanoate?
The canonical SMILES for propyl 3-[carbamimidoyl(methyl)amino]propanoate is [H]/N=C(\N)N(C)CCC(=O)OCCC.
What is the InChIKey of propyl 3-[carbamimidoyl(methyl)amino]propanoate?
The InChIKey is DTEQZPIEUBJSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-3-6-13-7(12)4-5-11(2)8(9)10/h3-6H2,1-2H3,(H3,9,10).
What are the key properties of propyl 3-[carbamimidoyl(methyl)amino]propanoate?
propyl 3-[carbamimidoyl(methyl)amino]propanoate 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 propyl 3-[carbamimidoyl(methyl)amino]propanoate is sourced from PubChem (CID 87621357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).