9605945
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34
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-1
3
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255
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3.732
3.732
5.4641
5.4641
5.4641
4.5981
3.732
2.866
5.4641
4.5981
4.5981
2.866
2
4.5981
3.732
6.3301
6.3301
7.1962
7.1962
6.3301
5.4641
4.5981
3.1951
5.1541
6.001
5.7741
5.135
2.3291
2.31
1.4631
1.69
5.135
3.732
6.001
6.8671
7.7331
7.7331
6.3301
4.9272
0.25
-1.75
0.25
1.25
3.25
-1.25
-2.75
-3.25
-1.75
-0.25
-3.25
-4.25
-2.75
-4.25
-4.75
1.75
2.75
3.25
4.25
4.75
4.25
-1.87
-1.44
-2.2869
-2.06
-1.2131
-2.94
-4.56
-2.2131
-2.44
-3.2869
-4.56
-5.37
-0.06
1.44
2.94
4.56
5.37
4.56
8
8
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
358
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BA0000000000000000000000000000000000000003C400000000000000001C000001E00180000000C28C19E043EC092EA1000A803357754009280203102201AD8A1B864980860E2C091B1942008609800C8C8071080000E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylanilino)-N-[(E)-2-pyridylmethyleneamino]propanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylanilino)-N-[(E)-2-pyridinylmethylideneamino]propanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(2-methylanilino)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2-methylphenyl)amino]-N-[(E)-pyridin-2-ylmethylideneamino]propanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(o-toluidino)-N-[(E)-2-pyridylmethyleneamino]propionamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C16H18N4O/c1-12-7-3-4-9-15(12)19-13(2)16(21)20-18-11-14-8-5-6-10-17-14/h3-11,13,19H,1-2H3,(H,20,21)/b18-11+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
WRIUNONOOMTSSN-WOJGMQOQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.148061
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C16H18N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.34032
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1NC(C)C(=O)NN=CC2=CC=CC=N2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1NC(C)C(=O)N/N=C/C2=CC=CC=N2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
66.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
282.148061
21
1
0
1
1
1
0
0
1
2