749798
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6
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13
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9
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24
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1
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1
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3
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1
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5
255
1
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3
4
5
6
7
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4.5981
2.866
5.4641
2.866
2
3.732
3.732
5.4641
4.5981
5.4641
3.732
3.732
2.866
2
4.5981
6.3301
4.5981
5.4641
4.5981
6.3301
2.866
2
5.4641
2.866
3.1215
3.52
4.3426
3.9441
5.6762
6.0747
3.486
2.866
2.246
1.69
1.4631
2.31
4.0611
6.8671
4.5981
6.001
4.0611
6.8671
2.31
1.4631
1.69
2.246
2.866
3.486
5.4641
0.25
2.25
-1.25
-2.75
-0.25
0.75
1.75
0.75
-0.75
1.75
-1.25
-2.25
3.25
1.75
2.25
2.25
-2.75
-2.25
3.25
3.25
-3.75
-2.25
3.75
-0.75
0.8577
0.1674
1.6423
2.3326
0.1674
0.8577
3.25
3.87
3.25
2.2869
1.44
1.2131
1.94
1.94
-3.37
-2.56
3.56
3.56
-1.7131
-1.94
-2.7869
-3.75
-4.37
-3.75
4.37
8
8
8
8
8
8
8
8
8
8
8
8
3
3
9
10
10
11
12
15
16
17
19
20
9
18
11
15
16
12
17
19
20
18
23
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
407
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B80000000000000000000000000000000000000003C400000000000000001C000001C00000000000C08C11A043FF093081000B00636676400A2802931022009D82038649888E062C0D9D1942408688002C8C82F1080000E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(dimethylamino)-2-[2-(dimethylamino)ethyl-(phenylmethyl)amino]-3-pyridinecarbonitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)pyridine-3-carbonitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(dimethylamino)-2-[2-(dimethylamino)ethyl-(phenylmethyl)amino]pyridine-3-carbonitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[benzyl-[2-(dimethylamino)ethyl]amino]-4-(dimethylamino)nicotinonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H25N5/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19/h5-11H,12-13,15H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
IZVZWIFXQDHETF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.210996
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H25N5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.4353
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCN(CC1=CC=CC=C1)C2=NC=CC(=C2C#N)N(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCN(CC1=CC=CC=C1)C2=NC=CC(=C2C#N)N(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
46.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
323.210996
24
0
0
0
0
0
0
0
1
1