4486170
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5
255
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4.5981
6.3301
4.5981
5.4641
3.732
4.5981
4.5981
2.866
7.1962
2.866
8.0622
3.732
6.3301
3.732
5.4641
2
8.9282
4.5981
3.732
5.4641
3.732
3.732
9.7942
2
2.866
2.866
4.5981
5.4641
3.1951
2.2554
2.654
7.5947
6.7976
7.6636
8.4607
3.4766
3.0781
3.1951
6.001
1.3894
1.788
9.3267
8.5297
3.1951
6.001
3.9441
4.3426
3.52
3.1215
2.62
2
9.4842
10.3312
10.1042
1.38
2.654
2.2554
2.246
2.866
3.486
-2.75
0.25
3.25
1.75
1.75
1.25
0.25
3.25
1.75
4.25
1.25
2.75
1.25
-0.25
-0.25
4.75
1.75
-1.75
-1.25
-1.25
-4.25
-3.25
1.25
5.75
-4.75
-5.75
1.87
2.37
1.44
3.3577
2.6674
2.225
2.225
0.7751
0.7751
4.1423
4.8326
0.06
0.06
4.8577
4.1674
2.225
2.225
-1.56
-1.56
-4.8326
-4.1423
-2.6674
-3.3577
5.75
6.37
0.7131
0.94
1.7869
5.75
-4.1674
-4.8577
-5.75
-6.37
-5.75
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
371
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
13
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07B3000000000000000000000000000000000000000300000000000000000010000001E00100000000C04E19806330682C004008802215210008208002020000888810E0C888C263284B11B863828ECD71388A80798D0020E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(4-butoxyphenyl)-(pentanoylamino)methyl]pentanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(4-butoxyphenyl)-(1-oxopentylamino)methyl]pentanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(4-butoxyphenyl)-(pentanoylamino)methyl]pentanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(4-butoxyphenyl)-(pentanoylamino)methyl]pentanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(4-butoxyphenyl)-(valerylamino)methyl]valeramide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H34N2O3/c1-4-7-10-19(24)22-21(23-20(25)11-8-5-2)17-12-14-18(15-13-17)26-16-9-6-3/h12-15,21H,4-11,16H2,1-3H3,(H,22,24)(H,23,25)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MTPCGXRXUJPQEO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
362.256943
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H34N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
362.50626
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(=O)NC(C1=CC=C(C=C1)OCCCC)NC(=O)CCCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCCC(=O)NC(C1=CC=C(C=C1)OCCCC)NC(=O)CCCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
67.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
362.256943
26
0
0
0
0
0
0
0
1
3