69951863
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255
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5.4641
5.4641
2.866
8.9446
8.9561
9.8622
9.7932
10.6765
4.5981
3.732
4.5981
2.866
3.732
5.4641
2
6.3301
6.3301
7.1962
8.0622
8.0622
7.1962
8.9561
8.0728
9.8622
9.8047
5.4641
10.2831
8.0612
11.2831
9.7732
11.773
10.2631
11.793
8.7733
11.263
7.1895
4.5981
3.3335
4.1306
5.2087
4.8101
2.2554
2.654
4.1306
3.3335
6.0747
5.6762
2.31
1.4631
1.69
7.1962
7.1962
7.8675
7.461
10.3979
4.8441
5.4641
6.0841
8.5946
11.2964
10.6837
12.393
9.9469
12.3264
12.1092
11.2597
8.7804
8.1533
8.7662
11.5668
6.6562
7.1823
2.0799
0.0799
4.5799
-0.9547
2.1145
0.5591
-2.4646
-0.9747
3.5799
3.0799
4.5799
3.5799
5.0799
3.0799
5.0799
1.5799
0.5799
2.0799
1.5799
0.5799
0.0799
0.0452
-1.4447
1.6007
-1.4647
-0.9201
-3.3364
-2.4446
-3.3479
-4.1966
-4.2197
-5.0683
-2.4878
-4.1851
-5.0799
-2.9346
2.9599
2.6049
2.6049
4.4722
5.1625
3.6875
2.9973
5.5548
5.5548
2.9722
3.6625
5.6168
5.3899
4.5429
2.6999
-0.5401
-0.8596
-1.5453
1.9128
-0.9201
-1.5401
-0.9201
-2.7608
-0.9819
-0.3548
-4.2269
-5.6016
-2.8039
-1.9544
-2.1716
-3.5651
-4.1779
-4.805
-5.6204
-2.6184
-3.5545
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35
35
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
717
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000D0CE19E0637F6F7481400A003266364008288293122A009D8203EEC988D2EA2C4F9DB863C2AEEC01BCAE827B0D0530E20400302000240004080060400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-allyl-2-(2,6-dimethylphenyl)-1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,6-dimethylphenyl)-1-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]-1-prop-2-enylguanidine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,6-dimethylphenyl)-1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-1-prop-2-enylguanidine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(2,6-dimethylphenyl)-1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-1-prop-2-enyl-guanidine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-allyl-2-(2,6-dimethylphenyl)-1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]guanidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H36N6O2/c1-6-12-34(28(29)32-26-19(2)8-7-9-20(26)3)27-22-15-24(35-5)25(16-23(22)30-18-31-27)36-17-21-10-13-33(4)14-11-21/h6-9,15-16,18,21H,1,10-14,17H2,2-5H3,(H2,29,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LDDLJJNTSYFSCU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
488.289974
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H36N6O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
488.62444
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=CC=C1)C)N=C(N)N(CC=C)C2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=CC=C1)C)N=C(N)N(CC=C)C2=NC=NC3=CC(=C(C=C32)OC)OCC4CCN(CC4)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
89.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
488.289974
36
0
0
0
0
0
0
0
1
2