46045391
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7
14
34
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255
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2.866
4.5981
3.732
4.5981
4.5981
4.5981
4.5981
5.4641
3.732
2.866
3.732
5.4641
3.732
5.4641
2.866
5.4641
2
3.732
6.3301
2
3.732
2.866
6.3301
4.5981
5.4641
4.8101
5.2087
6.001
3.1951
2.654
2.2554
6.001
3.1951
4.0611
5.6762
6.0747
4.269
1.4631
4.269
6.8671
1.4631
4.269
2.866
6.8671
4.0611
5.4641
-1.25
2.75
-2.75
4.75
-0.25
-1.25
1.75
0.25
0.25
-3.25
-1.75
1.25
1.25
3.25
-4.25
4.25
-4.75
-4.75
4.75
-5.75
-5.75
-6.25
5.75
5.75
6.25
-1.8326
-1.1423
-0.06
-0.06
-2.6674
-3.3577
1.56
1.56
3.06
2.6674
3.3577
-3.06
-4.44
-4.44
4.44
-6.06
-6.06
-6.87
6.06
6.06
6.87
8
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4
4
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8
9
15
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16
24
8
9
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25
25
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
387
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[4-(2-pyridylmethylamino)phenyl]acetamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(phenylmethyl)-2-[4-(2-pyridinylmethylamino)phenyl]acetamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[4-(pyridin-2-ylmethylamino)phenyl]acetamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-(phenylmethyl)-2-[4-(pyridin-2-ylmethylamino)phenyl]ethanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[4-(2-pyridylmethylamino)phenyl]acetamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H21N3O/c25-21(24-15-18-6-2-1-3-7-18)14-17-9-11-19(12-10-17)23-16-20-8-4-5-13-22-20/h1-13,23H,14-16H2,(H,24,25)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
OSUKXFPMPYMSJZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.168462
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H21N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.41094
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CNC(=O)CC2=CC=C(C=C2)NCC3=CC=CC=N3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)CNC(=O)CC2=CC=C(C=C2)NCC3=CC=CC=N3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
54
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.168462
25
0
0
0
0
0
0
0
1
2