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Chemical ID: 7098502

CCOc1ccc(cc1)NCc2cc3c(nn(c3[nH]c2=O)c4ccccc4)C

Chemical ID:

7098502

Name [?]:

3-[(4-ethoxyphenyl)aminomethyl]-9-methyl-7-phenyl-5,7,8-triazabicyclo[4.3.0]nona-2,8,10-trien-4-one

SMILES [?]:

CCOc1ccc(cc1)NCc2cc3c(nn(c3[nH]c2=O)c4ccccc4)C

InChi [?]:

InChI=1/C22H22N4O2/c1-3-28-19-11-9-17(10-12-19)23-14-16-13-20-15(2)25-26(21(20)24-22(16)27)18-7-5-4-6-8-18/h4-13,23H,3,14H2,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,28,2,25,24,26,23,27,6,8,5,9,13,11,15,12,7,22,4,14,18,20,10,19,16,17,21,3/E:(5,6)(7,8)(9,10)(11,12)/rA:28nCCOCCCCCCNCCCCCNNCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;s14;d15;s16;d14s17;s18;s12s19;d20;s17;s22;d23;s24;d25;d22s26;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂N₄O₂
All Atoms:	50
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9896
Area:	613.043
Solvation:	-4.33653
Coulombic:	-45.6175

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	374.436
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.55
LogP (Chemaxon):	3.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value