5416365
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6
1
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1
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1
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1
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3
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36
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21
22
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11
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32
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1
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1
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1
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1
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1
3
-1
2
16
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18
1
1
1
5
255
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5.4641
3.732
3.732
2.866
4.5981
4.5981
4.5981
5.5981
3.5981
3.732
5.4641
3.732
5.4641
4.5981
4.5981
2.866
2.866
2
3.732
2
3.732
2
3.5981
5.2181
4.5981
3.9781
5.5981
6.2181
5.5981
2.9781
3.5981
3.1951
6.001
3.1951
6.001
3.1951
2.31
1.4631
1.69
4.269
1.4631
4.269
1.4631
-0.5
-0.5
-1.5
-5
4
3
5
4
4
2.5
2.5
1.5
1.5
1
0
-2
-3
-1.5
-3.5
-3.5
-4.5
-4.5
4.62
5
5.62
5
3.38
4
4.62
4
3.38
2.81
2.81
1.19
1.19
-0.19
-0.9631
-1.19
-2.0369
-3.19
-3.19
-4.81
-4.81
8
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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
397
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00180000000E08C19A043E80926A1000A803317754009280203502201AD8213864D80820F2C09591842108608800C8C9871888C08FC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-tert-butyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-tert-butyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-tert-butyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-tert-butyl-N-[(E)-1-pyridin-4-ylethylideneamino]benzamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-tert-butyl-N-[(E)-1-(4-pyridyl)ethylideneamino]benzamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H21N3O/c1-13(14-9-11-19-12-10-14)20-21-17(22)15-5-7-16(8-6-15)18(2,3)4/h5-12H,1-4H3,(H,21,22)/b20-13+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NFIJZJGFBIFONF-DEDYPNTBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
295.168462
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H21N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
295.37884
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=NNC(=O)C1=CC=C(C=C1)C(C)(C)C)C2=CC=NC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C/C(=N\NC(=O)C1=CC=C(C=C1)C(C)(C)C)/C2=CC=NC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
54.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
295.168462
22
0
0
0
1
1
0
0
1
3