69375948
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3.5492
0
7.0189
11.4094
11.4094
5.2812
7.8793
7.0133
7.8793
7.0133
6.1473
7.0133
6.1473
6.1473
5.2812
4.4152
7.8793
8.7453
3.5492
4.4152
8.7453
9.6393
7.0133
9.6393
10.5453
10.5453
6.1473
5.2812
6.1473
4.4152
5.2812
4.4152
11.4056
11.4056
7.2253
7.6239
5.9352
5.5367
7.0133
6.3593
6.7578
8.4162
6.4573
5.6103
5.8373
4.8137
4.0167
5.4933
5.8918
4.1052
3.8783
3.2392
3.0122
3.8592
4.7252
9.6321
9.6321
5.2812
6.6842
3.8783
5.2812
10.7856
11.4032
12.0256
12.0256
11.4032
10.7856
1
8.0189
10.0369
6.3346
12.6692
6.5128
8.5611
2.0369
5.5369
7.0369
8.5369
4.0369
3.5369
5.0369
2.5369
5.5369
1.0369
2.5369
6.5369
7.0369
2.0369
0.5369
8.0369
6.5023
8.0369
8.5716
7.0161
8.0578
8.5369
8.0369
9.5369
8.5369
10.0369
9.5369
5.5128
9.5611
3.4543
4.1446
4.1195
3.4293
5.6569
1.9543
2.6446
5.2269
6.0739
5.8469
5
3.0119
3.0119
0.4543
1.1446
1.0739
0.2269
2.5739
1.7269
1.5
0
5.8823
9.1916
7.4169
9.8469
8.2269
10.6569
5.5152
4.8928
5.5104
9.5635
10.1811
9.5587
6.3346
12.6692
8
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3
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
530
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000600000000000000000000000000000000003C6080000000000000B1F400001E02100000000C2EC19F2633F6F7C81400A003266264008288292127A00998A03EEE988D2EA2C5FBDB84342A6ED01BCAE827B0D0130E24400102000240004880020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1-diethyl-pentane-1,4-diamine;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-N1,N1-diethylpentane-1,4-diamine;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-N-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
N4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N1,N1-diethyl-pentane-1,4-diamine;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]pentyl-diethyl-amine;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H33ClN4O2.2ClH/c1-6-30(7-2)14-8-9-17(3)27-25-20-15-22(31-4)23(32-5)16-21(20)28-24(29-25)18-10-12-19(26)13-11-18;;/h10-13,15-17H,6-9,14H2,1-5H3,(H,27,28,29);2*1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LCAZZTQZMXFXQY-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
528.182559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H35Cl3N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
529.93
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)CCCC(C)NC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Cl.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
528.182559
34
1
0
1
0
0
0
0
3
3