753418
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255
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6.3301
4.5981
5.4641
5.4641
4.5981
4.5981
5.5981
3.5981
3.732
5.4641
3.732
5.4641
5.4641
4.5981
2.866
6.3301
6.3301
2.866
2
7.1962
5.4641
7.1962
6.3301
5.5981
6.2181
5.5981
3.5981
2.9781
3.5981
4.0611
3.1951
6.001
6.001
4.5981
4.9272
6.5422
6.9407
2.246
2.866
3.486
2
1.4631
7.7331
4.9272
7.7331
6.3301
0
0
1.5
4.5
-1
-2
-1
-1
-2.5
-2.5
-3.5
0.5
-3.5
-4
-4
2
3
-5
-3.5
3.5
3.5
4.5
5
-1.62
-1
-0.38
-0.38
-1
-1.62
0.31
-2.19
-2.19
-3.81
-4.62
1.81
1.4174
2.1077
-5
-5.62
-5
-2.88
-3.81
3.19
3.19
4.81
5.62
8
8
8
8
8
8
8
8
8
8
8
8
4
4
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6
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23
9
10
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21
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23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
419
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C88C11A043F8092C81000A8023067540082802031022008D8A03864988820E2C0D191842008689602C8C8071080C00E80000200000000000000040000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(3-isopropenylphenyl)-1-methyl-ethyl]-3-(3-pyridylmethyl)urea
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[2-[3-(1-methylethenyl)phenyl]propan-2-yl]-3-(3-pyridinylmethyl)urea
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[1-(3-isopropenylphenyl)-1-methyl-ethyl]-3-(3-pyridylmethyl)urea
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H23N3O/c1-14(2)16-8-5-9-17(11-16)19(3,4)22-18(23)21-13-15-7-6-10-20-12-15/h5-12H,1,13H2,2-4H3,(H2,21,22,23)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PHXCJYSUWYBNBK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
309.184112
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H23N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
309.40542
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=C)C1=CC(=CC=C1)C(C)(C)NC(=O)NCC2=CN=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=C)C1=CC(=CC=C1)C(C)(C)NC(=O)NCC2=CN=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
54
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
309.184112
23
0
0
0
0
0
0
0
1
3