60483969
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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
8
8
8
7
7
7
7
6
6
6
6
6
6
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
1
1
1
1
1
1
1
2
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
13
13
14
14
14
15
15
16
17
17
19
19
20
20
21
21
22
23
23
24
24
25
25
26
27
28
28
28
29
29
29
12
13
16
25
28
8
9
10
15
16
46
18
20
48
18
22
11
30
31
12
32
33
13
34
35
14
36
37
40
41
38
39
15
42
43
44
45
17
18
19
21
47
23
24
22
49
50
26
51
27
52
26
27
53
54
29
55
56
57
58
59
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
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
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
2
8.9282
14.1244
3.732
8.0622
10.6603
11.5263
4.5981
2.866
3.732
5.4641
2
2.866
6.3301
7.1962
8.9282
9.7942
10.6603
9.7942
11.5263
10.6603
11.5263
11.5263
12.3923
13.2583
12.3923
13.2583
14.1244
14.9904
4.1996
4.9966
2.4675
3.2646
4.3426
3.9441
5.8626
5.0656
3.2646
2.4675
1.3894
1.788
5.9316
6.7287
7.5947
6.7976
8.0622
9.2573
10.1233
10.6603
12.0632
10.9893
12.3923
12.3923
13.7953
13.9123
13.5138
15.3004
15.5273
14.6804
-0.25
-0.25
1.75
-1.25
-1.75
-0.25
-1.75
-1.75
-1.75
-0.25
-1.25
-1.25
0.25
-1.75
-1.25
-1.25
-1.75
-1.25
-2.75
0.25
-3.25
-2.75
1.25
-0.25
1.25
1.75
0.25
2.75
3.25
-2.225
-2.225
-2.225
-2.225
-0.3577
0.3326
-0.7751
-0.7751
0.7249
0.7249
-1.1423
-1.8326
-2.225
-2.225
-0.7751
-0.7751
-2.37
-3.06
0.06
-3.87
-3.06
1.56
-0.87
2.37
-0.06
3.3326
2.6423
2.7131
3.56
3.7869
8
8
8
8
8
8
8
8
8
8
8
8
7
7
17
17
19
20
20
21
23
24
25
25
18
22
18
19
21
23
24
22
26
27
26
27
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
465
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000000000000003C588000000000000001C000001E00100000000C0CE19A063FF693C81400A8023777740082882935222009D8A13E6CD88E26FAC4FD9B8739A8ECD613D8E9E7B841000C00400000000000000080000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-ethoxyanilino)-N-(4-morpholinobutyl)pyridine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-ethoxyanilino)-N-[4-(4-morpholinyl)butyl]-3-pyridinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(4-ethoxyanilino)-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(4-ethoxyphenyl)amino]-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-(4-morpholinobutyl)-2-(p-phenetidino)nicotinamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H30N4O3/c1-2-29-19-9-7-18(8-10-19)25-21-20(6-5-12-23-21)22(27)24-11-3-4-13-26-14-16-28-17-15-26/h5-10,12H,2-4,11,13-17H2,1H3,(H,23,25)(H,24,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DXAFQVCTHIRHNZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.231791
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H30N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.4986
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)NCCCCN3CCOCC3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
75.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
398.231791
29
0
0
0
0
0
0
0
1
7