975515
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
8
8
8
7
7
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
2
3
4
4
4
5
5
5
6
6
7
7
7
7
8
9
9
9
11
11
12
12
13
13
13
15
15
15
16
16
17
18
19
19
20
20
21
21
22
23
23
23
18
23
10
14
6
10
28
8
14
29
8
11
9
10
24
25
12
15
26
27
16
30
17
31
14
18
19
32
33
34
17
35
36
20
21
37
22
38
22
39
40
41
42
43
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
1
1
2
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
9.7942
4.5981
8.9282
5.4641
7.1962
6.3301
3.732
7.1962
2.866
4.5981
6.3301
8.0622
8.0622
8.0622
2
7.1962
8.0622
8.9282
7.1962
8.9282
7.1962
8.0622
10.6603
4.1306
3.3335
2.4675
3.2646
5.4641
6.6592
5.7932
8.5991
2.31
1.4631
1.69
7.1962
8.5991
6.6592
9.4651
6.6592
8.0622
10.9703
11.1972
10.3503
1.25
-2.75
-0.25
-1.25
-0.25
-1.75
-1.25
-1.25
-1.75
-1.75
-2.75
-1.75
1.25
0.25
-1.25
-3.25
-2.75
1.75
1.75
2.75
2.75
3.25
1.75
-0.7751
-0.7751
-2.225
-2.225
-0.63
0.06
-3.06
-1.44
-0.7131
-0.94
-1.7869
-3.87
-3.06
1.44
3.06
3.06
3.87
1.2131
2.06
2.2869
8
8
8
8
8
8
8
8
8
8
8
8
6
6
8
11
12
13
13
16
18
19
20
21
8
11
12
16
17
18
19
17
20
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3000000000000000000000000000000000000000306000000000000000014000001E00100000000C0C81980232C682C00400880225525000820800252200088801067CC80C6636C4B59B94316866F411C8E98798C8208E00000000000800200000000000100040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-(butanoylamino)phenyl]-2-methoxy-benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-methoxy-N-[2-(1-oxobutylamino)phenyl]benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-(butanoylamino)phenyl]-2-methoxybenzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[2-(butanoylamino)phenyl]-2-methoxy-benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(2-butyramidophenyl)-2-methoxy-benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H20N2O3/c1-3-8-17(21)19-14-10-5-6-11-15(14)20-18(22)13-9-4-7-12-16(13)23-2/h4-7,9-12H,3,8H2,1-2H3,(H,19,21)(H,20,22)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LQBBAUVOAWZLNR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.147393
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H20N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.363
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)NC1=CC=CC=C1NC(=O)C2=CC=CC=C2OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
67.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
312.147393
23
0
0
0
0
0
0
0
1
6