69707634
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255
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6.3301
8.9282
9.7942
5.4641
9.7942
8.9282
9.7942
8.0622
8.9282
8.0622
8.0622
7.1962
8.0622
6.3301
8.9282
9.7942
4.5981
4.5981
3.732
2.866
3.732
2.866
2
10.0063
10.4048
10.4048
10.0063
7.8501
7.4516
7.5252
8.9282
7.5947
6.7976
7.5252
8.9282
10.3312
5.4641
5.135
3.732
3.732
2.3291
1.69
1.4631
2.31
-2.31
2.19
-1.31
-0.81
0.69
0.19
1.69
1.69
-0.81
0.69
-1.31
-0.81
-2.31
-1.31
-2.81
-2.31
-1.31
-2.31
-0.81
-2.31
-2.81
-1.31
-2.81
0.1074
0.7977
1.5823
2.2726
2.2726
1.5823
0.38
2.81
-0.3351
-0.3351
-2.62
-3.43
-2.62
-0.19
-2.62
-0.19
-3.43
-1
-2.2731
-3.12
-3.3469
8
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3
3
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9
16
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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
426
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B20000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043EC092C81000A8033577540082802031022008D8A13864980820F2C09591842008609400C8C8071C88808E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(p-tolyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]acetamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]acetamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(4-methylphenyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-3-yl]ethanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-(p-tolyl)-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridyl]acetamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H21N3O/c1-14-4-6-17(7-5-14)22-18(23)13-16-3-2-10-21-19(16)15-8-11-20-12-9-15/h2-8,10,20H,9,11-13H2,1H3,(H,22,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SONNOZRNLKZGCN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
307.168462
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H21N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
307.38954
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(C=C1)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(C=C1)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3
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
307.168462
23
0
0
0
0
0
0
0
1
5