66815589
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10.6603
5.4641
11.5263
13.2583
3.732
2.866
3.732
2.866
2
2
4.5981
6.3301
7.1962
6.3301
8.0622
8.0622
7.1962
8.9282
9.7942
10.6603
12.3923
14.1244
13.2583
14.1244
12.3923
15.0183
15.0183
15.9244
15.9244
3.732
3.2646
2.4675
3.9441
4.3426
2.4675
1.788
1.3894
3.2646
1.3894
1.788
4.9966
4.1996
5.4641
7.1962
5.7932
8.5991
7.1962
9.3267
8.5297
9.3957
10.1928
11.5263
13.2583
11.8554
15.0111
15.0111
16.4601
16.4601
1.9827
-1.0173
0.4827
2.4827
-1.0173
-0.5173
-2.0173
-2.5173
-1.0173
-2.0173
-0.5173
-0.5173
-1.0173
0.4827
0.4827
-0.5173
0.9827
0.9827
0.4827
0.9827
0.9827
0.9827
0.4827
1.9827
1.9827
0.448
2.5173
0.9619
2.0035
-0.3973
-0.0424
-0.0424
-2.5999
-1.9097
-2.9923
-0.4347
-1.125
-2.9923
-1.9097
-2.5999
-0.0424
-0.0424
-1.6373
-1.6373
0.7927
-0.8273
1.6027
1.4576
1.4576
0.0077
0.0077
-0.1373
-0.1373
2.2927
-0.172
3.1373
0.6498
2.3156
8
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4
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
496
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
00000371E07B20000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000D08C19E043CC0F2C81000A8033577540082802031122008D8A13874980860F2C09191942008609400C8C8071888808E08000000000200001000000000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolinyl)propanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylpropanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-yl-propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-[4-(cyclohexylmethylamino)phenyl]-N-(3-quinolyl)propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H29N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-11,13-14,16,18,20,26H,1-3,6-7,12,15,17H2,(H,28,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YINGTUZAGKTKMD-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
387.231063
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H29N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
387.51726
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)CNC2=CC=C(C=C2)CCC(=O)NC3=CC4=CC=CC=C4N=C3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
54
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
387.231063
29
0
0
0
0
0
0
0
1
3