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Chemical ID: 3918394

Chemical ID:

3918394

Name [?]:

N-(2-methoxyethyl)-4-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

Cc1ccn2c(c1)nc(c2NCCOC)c3ccccc3

InChi [?]:

InChI=1/C17H19N3O/c1-13-8-10-20-15(12-13)19-16(14-6-4-3-5-7-14)17(20)18-9-11-21-2/h3-8,10,12,18H,9,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,19,18,20,17,21,3,12,4,13,7,2,16,6,9,10,11,8,5,14/E:(4,5)(6,7)/rA:21nCCCCNCCNCCNCCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s9;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.29813
Area:	484.398
Solvation:	-3.81181
Coulombic:	-32.127

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.352
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.25
LogP (Chemaxon):	3.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value