9960870
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255
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11.0622
10.0622
8.9282
4.5622
5.4641
6.0622
5.0622
7.1962
3.0622
8.0622
7.5622
6.5622
5.0622
6.5622
4.5622
6.0622
4.5622
7.1962
8.5622
8.0622
8.9282
3.6962
5.4282
4.0622
6.3301
9.5622
8.0622
6.3301
10.0622
8.5622
9.5622
2.5622
2.5622
5.4641
4.5981
5.4641
3.732
4.5981
3.732
2.866
4.5981
2
3.732
8.1448
7.4545
5.9796
6.6698
7.0371
7.0371
4.4796
5.1698
6.6448
5.9545
4.0872
4.0872
6.9841
6.5856
7.6636
8.4607
9.1403
9.5388
3.3862
5.7382
5.9651
5.1182
3.1592
4.0062
9.8722
7.4422
6.5422
6.9407
8.2522
2.0252
2.2522
3.0991
3.0991
2.2522
2.0252
4.5981
6.001
3.1951
3.2646
2.4675
4.8101
5.2087
1.69
1.4631
2.31
3.422
3.1951
4.042
1.951
3.683
-0.2811
6.2811
-1.2811
1.951
3.683
-1.2811
5.4151
0.2189
1.0849
1.0849
1.951
2.817
2.817
3.683
4.549
-0.2811
1.0849
-1.7811
-1.2811
4.049
5.049
5.4151
-1.7811
1.0849
1.951
-2.7811
1.951
2.817
2.817
6.2811
4.549
-3.2811
-2.7811
-4.2811
-3.2811
-4.7811
-4.2811
-2.7811
-5.7811
-3.2811
-6.2811
1.297
1.6955
0.8729
0.4744
2.4185
3.2155
1.7389
1.3404
3.8951
4.2936
3.2155
2.4185
0.3015
-0.3888
-2.256
-2.256
-1.8637
-1.1734
4.586
4.5121
5.359
5.586
3.739
3.5121
0.548
1.951
-3.3637
-2.6734
3.3539
4.859
4.0121
4.239
6.5911
6.818
5.9711
-2.1611
-4.5911
-4.5911
-2.3061
-2.3061
-6.3637
-5.6734
-2.7442
-3.5911
-3.818
-5.7442
-6.5911
-6.818
3
8
8
8
8
8
8
8
8
8
8
8
8
10
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19
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26
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
915
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07FB0000600000000000000000000000000000000003C7881000000000000014000001E02000000000CCEE19826320083000400880221521000020000200500088A41880A880A663281B73997300026C60198A80798C8E08E84000220000000040800044000000008000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)-1-oxoethyl]-2-morpholinyl]ethyl]-1-piperazinyl]-N,N,2-trimethylpropanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethylpropanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)ethanoyl]morpholin-2-yl]ethyl]piperazin-1-yl]-N,N,2-trimethyl-propanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[4-[2-[2-(3,4-dichlorophenyl)-4-[2-(3,5-diethylphenyl)acetyl]morpholin-2-yl]ethyl]piperazino]-N,N,2-trimethyl-propionamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C34H48Cl2N4O3/c1-7-25-19-26(8-2)21-27(20-25)22-31(41)39-17-18-43-34(24-39,28-9-10-29(35)30(36)23-28)11-12-38-13-15-40(16-14-38)33(3,4)32(42)37(5)6/h9-10,19-21,23H,7-8,11-18,22,24H2,1-6H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KPWXTCJTSGWVRE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
630.310347
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C34H48Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
631.67592
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C)C)C4=CC(=C(C=C4)Cl)Cl)CC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1=CC(=CC(=C1)CC(=O)N2CCOC(C2)(CCN3CCN(CC3)C(C)(C)C(=O)N(C)C)C4=CC(=C(C=C4)Cl)Cl)CC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
56.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
630.310347
43
1
0
1
0
0
0
0
1
1