64962519
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255
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6.3301
6.3301
2.866
4.5981
4.5981
3.732
2.866
5.4641
5.4641
3.732
6.3301
2
2.866
4.5981
6.3301
5.4641
3.732
7.1962
5.4641
3.732
4.5981
3.732
2.866
5.4641
6.5422
6.9407
4.5981
2.31
1.4631
1.69
2.246
2.866
3.486
6.1181
5.7196
3.1951
7.5062
7.7331
6.8862
6.001
3.1951
4.5981
-1.25
-0.25
1.75
-0.25
1.75
0.25
-0.25
1.25
0.25
1.25
1.75
0.25
-1.25
-1.25
2.75
-1.75
-1.75
3.25
-2.75
-2.75
-3.25
-0.37
0.37
1.87
1.1674
1.8577
2.37
0.7869
0.56
-0.2869
-1.25
-1.87
-1.25
3.3326
2.6423
-1.44
2.7131
3.56
3.7869
-3.06
-3.06
-3.87
3
3
8
8
8
8
8
8
6
8
14
14
16
17
19
20
7
11
16
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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
400
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
00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-isopropyl-3-propyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-propan-2-yl-3-propylpiperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-propan-2-yl-3-propyl-piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-isopropyl-3-propyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H21ClN2O2/c1-4-7-12-16(21)19(13-9-6-5-8-11(13)17)14(10(2)3)15(20)18-12/h5-6,8-10,12,14H,4,7H2,1-3H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VZMGTRVMXYSKRF-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
CCCC1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCC1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl
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
2
0
2
0
0
0
0
1
6