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Chemical ID: 3861737

Chemical ID:

3861737

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,25,15,14,16,13,17,19,23,20,22,3,4,7,2,18,12,21,6,9,10,11,8,5,24/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCNCCNCCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;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:	10.6063
Area:	537.734
Solvation:	-2.83708
Coulombic:	-32.7016

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:	5.18
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

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Chemical Mix	Source	External ID	Descriptor	Value