70550583
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
6
7
7
7
8
9
9
9
10
10
10
11
11
11
12
12
13
14
14
15
15
16
17
19
19
19
20
20
20
21
21
21
16
19
17
20
18
21
8
6
7
8
11
22
23
10
24
25
12
13
14
15
26
27
28
29
30
31
13
32
33
17
34
16
35
18
18
39
40
41
42
43
44
36
37
38
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
12
8
32
13
33
9
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
2.866
6.3301
4.5981
4.5981
6.3301
6.3301
7.1962
5.4641
4.5981
8.0622
7.1962
5.4641
4.5981
5.4641
3.732
3.732
5.4641
4.5981
2
7.1962
3.732
6.1181
5.7196
6.7976
7.5947
8.3722
8.5991
7.7522
7.5062
7.7331
6.8862
6.001
4.0611
6.001
3.1951
3.422
3.1951
4.042
2.31
1.4631
1.69
7.5062
7.7331
6.8862
-2.5
-2.5
-3.5
2.5
2.5
3.5
2
2
-0.5
2.5
4
1
0.5
-1
-1
-2
-2
-2.5
-2
-2
-4
4.0826
3.3923
1.525
1.525
1.9631
2.81
3.0369
3.4631
4.31
4.5369
0.69
0.81
-0.69
-0.69
-3.4631
-4.31
-4.5369
-1.4631
-1.69
-2.5369
-2.5369
-1.69
-1.4631
8
8
8
8
8
8
9
9
14
15
16
17
14
15
17
16
18
18
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
327
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A3800000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D272284311A80302225C6158AA98780E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)-2-propenamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-N,N-diethyl-3-(3,4,5-trimethoxyphenyl)acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H23NO4/c1-6-17(7-2)15(18)9-8-12-10-13(19-3)16(21-5)14(11-12)20-4/h8-11H,6-7H2,1-5H3/b9-8+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AVHBHSSFLFWJCY-CMDGGOBGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
293.162708
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H23NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
293.35812
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
48
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
293.162708
21
0
0
0
1
1
0
0
1
1