N',N'''-(1,3-phenylenedi-2,2-propanediyl)bis(N-benzylurea)
Basic information
- CAS
123548-78-7- Standard SMILES
CC(C)(NC(=O)NCc1ccccc1)c1cccc(C(C)(C)NC(=O)NCc2ccccc2)c1- InChIKey
WCUIQYDOLHNQHF-UHFFFAOYSA-N- Molecular formula
- C28H34N4O2
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.26817634
Names & identifiers
- Preferred name
- N',N'''-(1,3-phenylenedi-2,2-propanediyl)bis(N-benzylurea)
- IUPAC
- 1-benzyl-3-[2-[3-[2-(benzylcarbamoylamino)propan-2-yl]phenyl]propan-2-yl]urea
- English name
- 3-Benzyl-1-[2-(3-{2-[(benzylcarbamoyl)amino]propan-2-yl}phenyl)propan-2-yl]urea
- Molecular formula
- C28H34N4O2
- Molecular weight
- 458.6
Names & synonyms
CBMicro_042800Oprea1_649583AKOS001022538BIM-0042868.P001Z44585718N',N'''-(1,3-phenylenedi-2,2-propanediyl)bis(N-benzylurea)1-BZL-3-(1-(3-(1-(3-BENZYL-UREIDO)-1-METHYL-ETHYL)-PHENYL)-1-METHYL-ETHYL)-UREAUrea, N,N′′-[1,3-phenylenebis(1-methylethylidene)]bis[N′-(phenylmethyl)-Urea, N,N''-[1,3-phenylenebis(1-methylethylidene)]bis[N'-(phenylmethyl)- (9CI)3-Benzyl-1-[2-(3-{2-[(benzylcarbamoyl)amino]propan-2-yl}phenyl)propan-2-yl]urea
Database identifiers
- CAS
123548-78-7- PubChem CID
- 981702
- EC Number
- 153-218-4
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 82.3 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 597
Physicochemical properties
- Boiling point
- 713 · 713.0±60.0 °C(Predicted)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
- pka
- 12.75 · 12.75±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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