60395361
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8
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16
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7
8
13
15
16
46
9
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59
2
1
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1
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17
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47
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5
255
1
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7.1962
3.732
2
2
8.0622
6.3301
7.1612
8.9632
6.9387
9.1857
7.5622
8.5622
8.0622
7.1962
7.1962
6.3301
5.4641
5.4641
4.5981
3.732
4.5981
3.732
2.866
2.866
4.5981
2
2
6.5412
7.0232
9.1011
9.5832
6.5521
6.3801
9.7443
9.5722
7.7001
7.0036
9.1208
8.4242
8.2742
8.6728
6.9841
6.5856
7.4082
7.8067
5.7932
4.9272
6.001
3.732
5.135
4.2881
5.135
4.9081
2.62
2
1.38
1.38
2
2.62
-1.0953
-5.0953
-2.0953
-4.0953
3.4047
0.4047
3.8386
3.8386
4.8135
4.8135
5.5953
5.5953
2.4047
1.9047
0.9047
-0.5953
-1.0953
-2.0953
-2.5953
-2.0953
-3.5953
-4.0953
-2.5953
-3.5953
-5.5953
-1.0953
-5.0953
3.8386
3.2341
3.2341
3.8386
5.2982
4.5445
4.5445
5.2982
6.1998
5.8643
5.8643
6.1998
1.8221
2.5123
2.4873
1.797
0.3221
1.0123
0.7147
-0.7853
-2.4053
-1.4753
-3.9053
-6.1323
-5.9053
-5.0584
-1.0953
-0.4753
-1.0953
-5.0953
-5.7153
-5.0953
8
8
8
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8
19
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24
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
436
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
00000371F07B3800000000000000000000000000000000000000300000000580000000010000001E00100000000C04C19806320683C004008802215210008208002020000888800E88C80D272284F11A84302225D6158AA98790E01C0E20000108000040004000021000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(azepan-1-yl)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-(1-azepanyl)propyl]-3-(3,4,5-trimethoxyphenyl)-2-propenamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-N-[3-(azepan-1-yl)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-(azepan-1-yl)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-(azepan-1-yl)propyl]-3-(3,4,5-trimethoxyphenyl)acrylamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H32N2O4/c1-25-18-15-17(16-19(26-2)21(18)27-3)9-10-20(24)22-11-8-14-23-12-6-4-5-7-13-23/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,22,24)/b10-9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
RTKIRFQUQVGBTJ-MDZDMXLPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.236208
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H32N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.48978
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCN2CCCCCC2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCCN2CCCCCC2
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
376.236208
27
0
0
0
1
1
0
0
1
2