64962671
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255
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2.866
2.866
6.3301
4.5981
4.5981
3.732
2.866
5.4641
3.732
2.866
5.4641
6.3301
2
4.5981
2
7.1962
3.732
5.4641
3.732
5.4641
4.5981
3.732
2.866
5.4641
4.5981
3.4766
3.0781
5.9316
6.7287
1.69
1.4631
2.31
2.31
1.4631
1.69
7.5062
7.7331
6.8862
6.001
3.1951
6.001
4.5981
-1.25
-0.25
1.75
-0.25
1.75
1.25
1.75
0.25
0.25
2.75
1.25
-0.25
1.25
-1.25
3.25
0.25
-1.75
-1.75
-2.75
-2.75
-3.25
1.87
1.13
-0.37
2.37
2.6423
3.3326
-0.7249
-0.7249
1.7869
0.94
0.7131
3.7869
3.56
2.7131
-0.2869
0.56
0.7869
-1.44
-3.06
-3.06
-3.87
3
3
3
8
8
8
8
8
8
6
7
8
14
14
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20
9
13
12
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21
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
402
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000A00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-sec-butyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)-6-ethylpiperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)-6-ethylpiperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-butan-2-yl-1-(2-chlorophenyl)-6-ethyl-piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-sec-butyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H21ClN2O2/c1-4-10(3)14-16(21)19(12(5-2)15(20)18-14)13-9-7-6-8-11(13)17/h6-10,12,14H,4-5H2,1-3H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IALHHXWJBPGLCA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.129156
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H21ClN2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.80314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)CC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)C(C)CC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
49.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.129156
21
3
0
3
0
0
0
0
1
6