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Chemical ID: 3918354

Chemical ID:

3918354

Name [?]:

N-benzyl-8-(3,4-dimethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccc(cc1OC)c2c(n3ccccc3n2)NCc4ccccc4

InChi [?]:

InChI=1/C22H21N3O2/c1-26-18-12-11-17(14-19(18)27-2)21-22(23-15-16-8-4-3-5-9-16)25-13-7-6-10-20(25)24-21/h3-14,23H,15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,25,24,26,16,15,23,27,17,5,4,14,7,21,22,6,3,8,18,11,12,20,19,13,2,9/E:(4,5)(8,9)/rA:27nCOCCCCCCOCCCNCCCCCNNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁N₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.16228
Area:	578.609
Solvation:	-5.30295
Coulombic:	-39.7316

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	359.421
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.35
LogP (Chemaxon):	4.21

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value