[Synonyms]
[Structure]
![1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl](/file/upload/dataimg/136/1359650.png)
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl]
piperazine
Canonical SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3CCC=CC3
Isomeric SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C[C@H]3CCC=CC3
InChI: InChI=1/C19H27BrN2O/c1-23-19-8-7-18(20)13-17(19)15-22-11-9-21(10-12-22)
14-16-5-3-2-4-6-16/h2-3,7-8,13,16H,4-6,9-12,14-15H2,1H3/t16-/m1/s1
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 379.33448 [g/mol] |
| Molecular Formula | C19H27BrN2O |
| XLogP | 4.1 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 378.130676 |
| MonoIsotopic Mass | 378.130676 |
| Topological Polar Surface Area | 15.7 |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 382 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 1 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
[ Descriptors Computed from Structure]
IUPAC Name: 1-[(5-bromo-2-methoxyphenyl)methyl]-4-[[(1S)-1-cyclohex-3-enyl]methyl]
piperazine
Canonical SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)CC3CCC=CC3
Isomeric SMILES: COC1=C(C=C(C=C1)Br)CN2CCN(CC2)C[C@H]3CCC=CC3
InChI: InChI=1/C19H27BrN2O/c1-23-19-8-7-18(20)13-17(19)15-22-11-9-21(10-12-22)
14-16-5-3-2-4-6-16/h2-3,7-8,13,16H,4-6,9-12,14-15H2,1H3/t16-/m1/s1
