Basic information
- Standard SMILES
COC(=O)CCc1ccc(C2=C(OC)CN(C3CCN(C(=N)N)CC3)C2=O)cc1- InChIKey
VGGLRHFQXKAJAL-UHFFFAOYSA-N- Molecular formula
- C21H28N4O4
- Average molar mass
- 400.5 g/mol
- Monoisotopic mass
- 400.21105539
Names & identifiers
- Preferred name
- 1-(1-Amidinopiperid-4-yl)-4-methoxy-3-[4-(2-methoxycarbonyl-ethyl)-phenyl]-3-pyrrolin-2-one
- IUPAC
- methyl 3-[4-[1-(1-carbamimidoylpiperidin-4-yl)-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate
Names & synonyms
SCHEMBL8988882VGGLRHFQXKAJAL-UHFFFAOYSA-N1-(1-Amidinopiperid-4-yl)-4-methoxy-3-[4-(2-methoxycarbonyl-ethyl)-phenyl]-3-pyrrolin-2-one
Database identifiers
- PubChem CID
- 18990969
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 662
Related reactions
2 records
Compound notes
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