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Chemical ID: 3861729

Chemical ID:

3861729

Name [?]:

N-cyclohexyl-8-(4-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C21H25N3O/c1-15-8-13-19-23-20(16-9-11-18(25-2)12-10-16)21(24(19)14-15)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,15,14,16,13,17,3,19,23,20,22,4,10,2,18,12,21,5,7,8,11,6,9,24/E:(4,5)(6,7)(9,10)(11,12)/rA:25nCCCCCNCCNCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅N₃O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6526
Area:	539.671
Solvation:	-2.83914
Coulombic:	-32.7599

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	335.443
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.97
LogP (Chemaxon):	4.74

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