60408079
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255
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4.5981
2.866
6.3301
4.5981
8.0622
6.3301
7.1962
7.1962
6.3301
8.0622
8.9282
5.4641
4.5981
5.4641
5.4641
3.732
4.5981
3.732
5.4641
4.5981
3.732
2
7.1962
7.4082
7.8067
6.9841
6.5856
6.1181
5.7196
6.8671
8.6182
8.6822
8.0622
7.4422
9.4651
9.2382
6.001
3.1951
6.001
4.0611
3.422
3.1951
4.042
2.31
1.4631
1.69
7.5062
7.7331
6.8862
-4.75
-3.75
-3.75
1.25
4.25
1.25
2.75
3.75
2.25
5.25
3.75
0.75
-1.75
-0.25
-2.25
-2.25
-0.75
-3.25
-3.25
-3.75
-5.25
-3.25
-3.25
2.1674
2.8577
4.3326
3.6423
2.8326
2.1423
0.94
3.2131
5.25
5.87
5.25
3.44
4.2869
-1.94
-1.94
-0.56
-0.44
-4.7131
-5.56
-5.7869
-2.7131
-2.94
-3.7869
-3.7869
-2.94
-2.7131
8
8
8
8
8
8
13
13
15
16
18
19
15
16
19
18
20
20
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
360
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3800000000000000000000000000000000000000300000000000000000010000001E00100000000C04C19806320683C004008802215210008208002020000888800E88C80D272284711A84302225D6158AA98780E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(dimethylamino)propyl]-3-(3,4,5-trimethoxyphenyl)acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H26N2O4/c1-19(2)10-6-9-18-16(20)8-7-13-11-14(21-3)17(23-5)15(12-13)22-4/h7-8,11-12H,6,9-10H2,1-5H3,(H,18,20)/b8-7+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
GHQZPEPVZDRXEA-BQYQJAHWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
322.189257
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H26N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
322.39934
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCCNC(=O)C=CC1=CC(=C(C(=C1)OC)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN(C)CCCNC(=O)/C=C/C1=CC(=C(C(=C1)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
60
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
322.189257
23
0
0
0
1
1
0
0
1
2