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Chemical ID: 3861723

Chemical ID:

3861723

Name [?]:

N-cyclohexyl-8-(4-methoxyphenyl)-5-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1cccc2n1c(c(n2)c3ccc(cc3)OC)NC4CCCCC4

InChi [?]:

InChI=1/C21H25N3O/c1-15-7-6-10-19-23-20(16-11-13-18(25-2)14-12-16)21(24(15)19)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,23,22,24,4,3,21,25,5,12,16,13,15,2,11,20,14,6,9,8,19,10,7,17/E:(4,5)(8,9)(11,12)(13,14)/rA:25nCCCCCCNCCNCCCCCCOCNCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s17;s8;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.99492
Area:	519.611
Solvation:	-2.99535
Coulombic:	-32.4055

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:	5.06
LogP (Chemaxon):	4.29

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