Mrv1652306031607272D          

 23 24  0  0  0  0            999 V2000
   -0.7954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5079    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0954    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  2  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23  4  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043931

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(CCCC1=CC=CC=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO2/c1-21(2)18(12-8-11-16-9-6-5-7-10-16)17-13-14-19(22-3)20(15-17)23-4/h5-7,9-10,13-15,18H,8,11-12H2,1-4H3

> <INCHI_KEY>
HEFVRVOEBZDOJU-UHFFFAOYSA-N

> <FORMULA>
C20H27NO2

> <MOLECULAR_WEIGHT>
313.441

> <EXACT_MASS>
313.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.16336000561935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(3,4-dimethoxyphenyl)-4-phenylbutyl]dimethylamine

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.561338774

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.06661611316652

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
95.76689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-(3,4-dimethoxyphenyl)-4-phenylbutyl]dimethylamine

> <JCHEM_VEBER_RULE>
1

> <NAME>
Vetrabutine

> <CAS>
3735-45-3

$$$$