56377336
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255
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6.3301
7.1962
2
6.3301
5.4641
3.732
6.3301
8.0622
4.5981
5.4641
4.5981
6.3301
6.3301
3.732
5.4641
6.3301
2.866
2.866
7.1962
5.4641
2
7.1962
2
8.0622
7.1962
8.9282
7.1962
8.9282
8.0622
4.5981
5.8626
5.0656
3.9875
4.386
6.9407
6.5422
6.5422
6.9407
3.1215
3.52
4.8535
5.252
4.269
3.4766
3.0781
7.8067
7.4082
5.1541
4.9272
5.7741
1.3894
1.788
2.62
2
1.38
8.5991
9.4651
6.6592
9.4651
8.0622
-4.75
-0.25
3.75
-3.75
0.75
3.75
-1.75
-3.75
2.25
2.75
1.25
2.25
1.25
2.75
-0.25
-0.75
4.25
5.25
-2.25
-2.25
5.75
-3.25
6.75
-4.75
-5.25
-5.25
-6.25
-6.25
-6.75
2.87
3.225
3.225
1.3577
0.6674
2.1423
2.8326
0.6674
1.3577
2.8577
2.1674
-0.1423
-0.8326
4.06
5.1423
5.8326
-2.3577
-1.6674
-1.7131
-2.56
-2.7869
5.8577
5.1674
6.75
7.37
6.75
-3.44
-4.94
-6.56
-6.56
-7.37
3
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
560
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB0000400000000000000000000000000000000003C4000000000000000010000001E02100000000D0AC1902432C083C00000880025525000820000210700088881886688086032C1D3B1D42008609600C8C8071000000C00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[1-[2-[[2-(2-chloroanilino)-2-oxo-ethyl]-methyl-amino]-2-oxo-ethyl]-3-piperidyl]methyl]butanamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-3-piperidinyl]methyl]butanamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[1-[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]piperidin-3-yl]methyl]butanamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[1-[2-[[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]-methyl-amino]-2-oxidanylidene-ethyl]piperidin-3-yl]methyl]butanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[[1-[2-[[2-(2-chloroanilino)-2-keto-ethyl]-methyl-amino]-2-keto-ethyl]-3-piperidyl]methyl]butyramide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H31ClN4O3/c1-3-7-19(27)23-12-16-8-6-11-26(13-16)15-21(29)25(2)14-20(28)24-18-10-5-4-9-17(18)22/h4-5,9-10,16H,3,6-8,11-15H2,1-2H3,(H,23,27)(H,24,28)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FVKGNACGLOFJJO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.208469
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H31ClN4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.94884
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)NCC1CCCN(C1)CC(=O)N(C)CC(=O)NC2=CC=CC=C2Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
81.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
422.208469
29
1
0
1
0
0
0
0
1
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