60493103
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8.0622
6.3301
2.866
7.1962
5.4641
5.4641
4.5981
6.3301
6.3301
4.5981
6.3301
4.5981
4.5981
5.4641
3.732
5.4641
2.866
3.732
3.732
3.732
6.3301
2.866
2.866
2
7.1962
8.0622
7.1962
8.9282
8.0622
8.9282
3.9875
6.5422
6.9407
4.386
6.9407
6.5422
4.386
3.9875
5.135
3.732
5.252
4.8535
5.135
4.352
3.732
3.112
2.556
2.3291
3.176
3.9441
4.3426
2.866
2.31
1.4631
1.69
2.246
2.866
3.486
5.7932
6.6592
9.4651
8.0622
9.4651
3
-2
-3
2.5
-0.5
1.5
-3
4
0
0
1
1
-2
-1.5
-1.5
2.5
-2
-0.5
-3.5
-4.5
3
-5
-6
-4.5
4.5
4
5.5
4.5
6
5.5
0.1077
-0.5826
0.1077
-0.5826
0.8923
1.5826
1.5826
0.8923
-2.31
-2.12
3.0826
2.3923
-3.31
-0.5
0.12
-0.5
-1.4631
-2.31
-2.5369
-5.0826
-4.3923
-4.38
-3.9631
-4.19
-5.0369
-6
-6.62
-6
4.31
5.81
4.19
6.62
5.81
3
8
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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
591
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
2
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
00000371F07BB0000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[1-[4-[2-(2-chloroanilino)-2-oxo-ethyl]piperazine-1-carbonyl]-2-methyl-propyl]-3-methyl-butanamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[1-[4-[2-(2-chloroanilino)-2-oxoethyl]-1-piperazinyl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[1-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[1-[4-[2-[(2-chlorophenyl)amino]-2-oxidanylidene-ethyl]piperazin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-butanamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
N-[1-[4-[2-(2-chloroanilino)-2-keto-ethyl]piperazine-1-carbonyl]-2-methyl-propyl]-3-methyl-butyramide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H33ClN4O3/c1-15(2)13-19(28)25-21(16(3)4)22(30)27-11-9-26(10-12-27)14-20(29)24-18-8-6-5-7-17(18)23/h5-8,15-16,21H,9-14H2,1-4H3,(H,24,29)(H,25,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KRJQPYWCQMNFNB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.224119
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H33ClN4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.97542
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC(=O)NC(C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC(=O)NC(C(C)C)C(=O)N1CCN(CC1)CC(=O)NC2=CC=CC=C2Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
436.224119
30
1
0
1
0
0
0
0
1
6