55545
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17
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17
8
8
7
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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
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24
26
49
50
20
21
19
11
12
15
13
14
17
18
19
44
13
27
28
14
29
30
31
32
33
34
16
35
36
18
37
38
39
40
41
42
43
20
45
46
22
23
25
24
47
26
26
48
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
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
5
255
1
2
3
4
5
6
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49
50
0
3.4641
1.732
10.3312
10.3312
1.732
1.732
5.1962
6.9282
3.4641
5.1962
6.0622
6.0622
6.9282
4.3301
4.3301
7.7942
3.4641
2.5981
2.5981
1.732
0.866
2.5981
2.5981
0.866
1.732
4.9841
4.5856
5.6636
6.4607
6.4607
5.6636
7.1403
7.5388
4.1181
3.7196
4.5422
4.9407
8.1042
8.3312
7.4842
3.252
2.8535
4.001
2.8101
3.2087
3.135
0.3291
11.3312
11.3312
3
1
0
4.0185
6.5185
4
6
9
10
6
10
8.5
10.5
9
8.5
7.5
10.5
7
5.5
4.5
3
2.5
2.5
1.5
1.5
1
10.5826
9.8923
8.025
8.025
10.9749
10.9749
8.4174
9.1077
9.0826
8.3923
6.9174
7.6077
9.9631
10.81
11.0369
7.5826
6.8923
5.69
3.9174
4.6077
2.81
1.19
4.0185
6.5185
8
8
8
8
8
8
21
21
22
23
24
25
22
23
25
24
26
26
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
395
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
3
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
00000371E07B30000700000000000000000000000000000000003C4000000000000000010000001E02100000000806E19026320683C00400880021521002020800202540008AC04E0B880E662385721E973820A4D61198A8078040000000201001008008040040200201001008000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[3-(4-methyl-1-piperazinyl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2,4,5-tris(chloranyl)phenoxy]ethanamide;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[3-(4-methylpiperazino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H22Cl3N3O2.2ClH/c1-21-5-7-22(8-6-21)4-2-3-20-16(23)11-24-15-10-13(18)12(17)9-14(15)19;;/h9-10H,2-8,11H2,1H3,(H,20,23);2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VKCGQLZNQWPKAI-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
467.028165
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H24Cl5N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
467.64566
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN1CCN(CC1)CCCNC(=O)COC2=CC(=C(C=C2Cl)Cl)Cl.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
44.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
465.031115
26
0
0
0
0
0
0
0
3
2