1-Benzhydryl-3-[4-(methoxy-quinolin-8-ylamino)-pentyl]-urea
PubChem CID: 49771751
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| Compound Synonyms | 1-Benzhydryl-3-[4-(methoxy-quinolin-8-ylamino)-pentyl]-urea, 1-(3-benzylphenyl)-3-[4-[(3-methoxy-1-naphthyl)amino]pentyl]urea |
|---|---|
| Topological Polar Surface Area | 62.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3-benzylphenyl)-3-[4-[(3-methoxynaphthalen-1-yl)amino]pentyl]urea |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H33N3O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKHVNSQXSIEHOC-UHFFFAOYSA-N |
| Fcsp3 | 0.2333333333333333 |
| Logs | -6.342 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.776 |
| Compound Name | 1-Benzhydryl-3-[4-(methoxy-quinolin-8-ylamino)-pentyl]-urea |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 467.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 467.257 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 467.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.052143457142858 |
| Inchi | InChI=1S/C30H33N3O2/c1-22(32-29-21-27(35-2)20-25-14-6-7-16-28(25)29)10-9-17-31-30(34)33-26-15-8-13-24(19-26)18-23-11-4-3-5-12-23/h3-8,11-16,19-22,32H,9-10,17-18H2,1-2H3,(H2,31,33,34) |
| Smiles | CC(CCCNC(=O)NC1=CC=CC(=C1)CC2=CC=CC=C2)NC3=CC(=CC4=CC=CC=C43)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Benincasa Hispida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients