60434846
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5.4641
10.6882
10.6882
8.9282
4.5981
3.732
4.5981
2.866
3.732
3.732
3.732
5.4641
2
2.866
6.3301
8.0622
7.1962
9.7942
9.7942
8.9282
8.0622
8.9282
11.5942
11.5942
8.0622
3.732
4.8101
5.2087
2.4675
3.2646
3.52
3.1215
4.352
3.732
3.112
3.9441
4.3426
2.31
1.4631
1.69
2.556
2.3291
3.176
6.3301
7.1962
8.9282
7.5252
12.2051
11.8033
11.8033
12.2051
7.7522
7.5252
8.3722
2.25
1.2847
-0.7847
-1.75
0.75
1.25
-0.25
0.75
-0.75
2.25
-1.75
1.25
1.25
-2.25
0.75
0.75
1.25
0.75
-0.25
1.25
-0.25
-0.75
0.7708
-0.2708
-2.25
0.63
-0.8326
-0.1423
0.2751
0.2751
-0.1674
-0.8577
2.25
2.87
2.25
-2.3326
-1.6423
1.7869
1.56
0.7131
-1.7131
-2.56
-2.7869
0.13
1.87
1.87
-0.56
0.6647
1.3545
-0.8545
-0.1647
-1.7131
-2.56
-2.7869
3
8
8
8
8
8
8
6
16
16
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
439
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07A3800000000000000000000000000000000000000344000000000000000910000001E00000000000C2CE198063206830004008802215210008208002020000888000E88C80D272284B11A863822A5C6158AA98780E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-sec-butyl-prop-2-enamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propenamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-sec-butyl-acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H29NO4/c1-5-7-10-21(15(3)6-2)19(22)9-8-16-13-17(23-4)20-18(14-16)24-11-12-25-20/h8-9,13-15H,5-7,10-12H2,1-4H3/b9-8+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AGZCCKQGMQSDKR-CMDGGOBGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.209658
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H29NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.44856
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCN(C(C)CC)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCCCN(C(C)CC)C(=O)/C=C/C1=CC2=C(C(=C1)OC)OCCO2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
48
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.209658
25
1
0
1
1
1
0
0
1
1