Basic information
- Standard SMILES
O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2o1- InChIKey
FBKMRPXQTLKWBJ-UHFFFAOYSA-N- Molecular formula
- C22H21ClN2O4
- Average molar mass
- 412.9 g/mol
- Monoisotopic mass
- 412.1189848
Names & identifiers
- Preferred name
- 4-[[1-(1,3-Benzodioxol-5-ylmethyl)-4-piperidinyl]amino]-6-chloro-2H-1-benzopyran-2-one
- IUPAC
- 4-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]amino]-6-chlorochromen-2-one
Names & synonyms
CHEMBL1945644-[[1-(1,3-Benzodioxol-5-ylmethyl)-4-piperidinyl]amino]-6-chloro-2H-1-benzopyran-2-one638191-35-2SCHEMBL2669488FBKMRPXQTLKWBJ-UHFFFAOYSA-NBDBM501734614-(1-Benzo[1,3]dioxol-5-ylmethyl-piperidin-4-ylamino)-6-chloro-chromen-2-one4-(1-Benzo[1,3]dioxol-5ylmethyl-piperidin-4-ylamino)-6-chloro-chromen-2-One
Database identifiers
- PubChem CID
- 10047339
- ChEMBL
CHEMBL194564
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 60 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 636
Related reactions
2 records
Compound notes
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